GENERAL INFO
Title:
metominostrobin_E_CONF10_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/233706
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C16H16N2O3
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:
-954.750936498
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4476
0.8253
1.6585
2.3510
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.0241
-110.1523
-123.6886
3.0283
2.0075
4.2355
JOB
|
Energies
Energy
Value
Units
SCF Done:
-954.750936498
Eh
Zero-point correction
0.292854
Eh
Thermal correction to Energy
0.312558
Eh
Thermal correction to Enthalpy
0.313502
Eh
Thermal correction to Gibbs Free Energy
0.242345
Eh
Sum of electronic and zero-point Energies
-954.458083
Eh
Sum of electronic and thermal Energies
-954.438379
Eh
Sum of electronic and thermal Enthalpies
-954.437434
Eh
Sum of electronic and thermal Free Energies
-954.508592
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.3463
30.5631
44.5767
62.6642
67.6103
69.5501
84.6905
95.9537
121.1363
124.2456
152.0090
173.8325
178.1662
232.9638
246.4862
282.3475
305.7932
323.4656
360.2708
377.5058
415.5450
424.3455
428.7291
461.8675
495.0753
511.9798
533.6486
581.1835
595.2036
628.2459
635.4685
636.6862
705.2999
731.6934
746.1939
765.3077
785.4591
793.4198
805.0046
814.9777
845.4227
877.4373
892.5582
927.7595
934.1091
962.0672
983.3682
992.9928
997.7561
999.4273
1017.2263
1044.4359
1059.8827
1064.5230
1100.5377
1119.5747
1137.3480
1145.8572
1169.6138
1185.1821
1186.8210
1191.0220
1192.9258
1213.6359
1217.6963
1234.0400
1260.6130
1283.2564
1319.3661
1330.1355
1336.4638
1351.2934
1452.7954
1460.9563
1478.6418
1479.5827
1482.2637
1484.5487
1501.6356
1508.4110
1514.2666
1521.7027
1558.0611
1615.8407
1628.2792
1637.8005
1642.1358
1666.9638
1728.9975
3015.7233
3017.7340
3083.7326
3090.4609
3129.3805
3131.2321
3162.1866
3167.1740
3172.1564
3183.0763
3185.1126
3194.3573
3196.1850
3202.7775
3209.6450
3621.2264
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4476
0.8253
1.6585
2.3510
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.0241
-110.1523
-123.6886
3.0283
2.0075
4.2355
JOB
|
Energies
Energy
Value
Units
SCF Done:
-954.750936498
Eh
Energy
Value
Units
HF
-954.7509365
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4476
0.8253
1.6585
2.3510
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.0241
-110.1523
-123.6886
3.0283
2.0075
4.2355
JOB
|
Energies
Energy
Value
Units
SCF Done:
-954.750936498
Eh
Energy
Value
Units
HF
-954.7509365
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4476
0.8253
1.6585
2.3510
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.0241
-110.1523
-123.6886
3.0283
2.0075
4.2355
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-954.818439790
Eh
Energy
Value
Units
HF
-954.8184398
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4629
0.8009
1.6742
2.3631
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.7479
-110.3441
-123.4941
2.8590
1.9492
4.0796
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