GENERAL INFO
Title:
kresoxim_methyl_CONF1_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/233736
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C18H19NO4
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1053.27220840
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4072
-0.5756
0.7922
1.0605
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.5725
-121.9619
-129.6249
6.9964
2.6452
0.1221
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1053.27220840
Eh
Zero-point correction
0.337528
Eh
Thermal correction to Energy
0.359381
Eh
Thermal correction to Enthalpy
0.360325
Eh
Thermal correction to Gibbs Free Energy
0.286452
Eh
Sum of electronic and zero-point Energies
-1052.934680
Eh
Sum of electronic and thermal Energies
-1052.912827
Eh
Sum of electronic and thermal Enthalpies
-1052.911883
Eh
Sum of electronic and thermal Free Energies
-1052.985756
Eh
IR spectrum
Selected frequency:
.... select ....
Base
32.6206
47.0372
49.1073
65.2725
73.4049
76.1722
94.9148
112.9095
120.6311
134.3070
150.8476
157.2531
172.1328
172.8421
190.4535
212.4415
240.3455
269.1484
283.6660
300.7101
305.6859
328.2339
349.2928
372.3988
408.9699
433.3439
451.3639
455.9609
505.1119
514.5415
535.6809
557.8244
585.7850
610.4180
625.1964
653.3090
715.3046
725.8852
746.8107
760.9113
762.2605
766.3588
800.3859
806.3172
830.4068
854.9093
855.8509
881.3736
934.3966
939.4650
961.2415
981.8649
983.5549
999.6991
1014.0239
1028.2772
1044.2492
1046.5113
1067.8672
1071.9792
1077.7694
1099.8940
1133.9139
1148.9437
1172.5699
1173.7536
1194.3281
1195.5813
1204.0654
1207.2241
1215.6783
1218.4756
1232.5783
1248.1074
1286.3490
1308.3758
1319.0337
1330.3135
1344.3803
1349.1227
1407.0026
1422.6933
1460.1253
1470.7630
1471.4982
1476.4074
1479.5970
1483.2656
1484.0597
1496.1150
1497.2467
1500.0311
1508.3731
1520.8743
1525.7641
1613.1385
1624.7319
1639.4339
1643.3304
1654.7538
1758.4877
3019.2726
3027.4481
3029.0780
3043.8577
3088.0286
3095.6472
3104.9574
3105.1451
3116.4371
3137.1467
3150.3345
3152.2515
3153.3784
3166.8851
3168.3054
3181.2505
3184.5727
3192.7443
3213.5891
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4072
-0.5756
0.7922
1.0605
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.5725
-121.9619
-129.6249
6.9964
2.6452
0.1222
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1053.27220840
Eh
Energy
Value
Units
HF
-1053.2722084
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4072
-0.5756
0.7922
1.0605
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.5725
-121.9619
-129.6249
6.9964
2.6452
0.1221
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1053.27220840
Eh
Energy
Value
Units
HF
-1053.2722084
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4072
-0.5756
0.7922
1.0605
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.5725
-121.9619
-129.6249
6.9964
2.6452
0.1221
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1053.34643090
Eh
Energy
Value
Units
HF
-1053.3464309
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4021
-0.5500
0.7927
1.0452
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.5477
-122.3776
-129.5302
6.9598
2.3791
0.1825
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