GENERAL INFO
Title:
000111547
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88434
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 16 O 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
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:
-579.429338947
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.6848
2.8434
0.1393
4.6564
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.9495
-81.7101
-85.8994
10.8971
0.0059
0.0819
JOB
|
Energies
Energy
Value
Units
SCF Done:
-579.429340570
Eh
Zero-point correction
0.254000
Eh
Thermal correction to Energy
0.266946
Eh
Thermal correction to Enthalpy
0.267891
Eh
Thermal correction to Gibbs Free Energy
0.215442
Eh
Sum of electronic and zero-point Energies
-579.175341
Eh
Sum of electronic and thermal Energies
-579.162394
Eh
Sum of electronic and thermal Enthalpies
-579.161450
Eh
Sum of electronic and thermal Free Energies
-579.213898
Eh
IR spectrum
Selected frequency:
.... select ....
Base
52.7594
101.3589
118.4385
140.5144
180.6951
218.6559
248.0393
259.0056
277.0228
290.4385
321.6195
359.5265
368.4033
379.5655
424.5134
453.8800
485.1189
506.8401
557.6036
593.9912
606.3863
680.3301
730.1058
760.4158
799.8898
825.5508
862.1743
886.4200
927.3195
929.9282
935.2107
948.6406
966.6870
969.4600
997.7180
999.6591
1037.7225
1067.5287
1083.5827
1120.0340
1146.9519
1161.3678
1197.1541
1199.8985
1214.2899
1218.9009
1236.8692
1278.0871
1285.1335
1334.6327
1342.1155
1350.5702
1371.1629
1379.4032
1388.9563
1401.3044
1416.0042
1450.1874
1459.0063
1464.9678
1473.7313
1477.1040
1482.9772
1488.3758
1491.0627
1567.5406
1598.4591
1626.0115
2862.0262
2955.4838
2967.1394
2973.4648
2978.6997
2989.3685
3022.2616
3031.5529
3049.0360
3067.9076
3073.1890
3077.3020
3084.2021
3111.0263
3134.3737
3141.1073
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6920
2.8341
-0.1383
4.6564
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.6858
-81.2816
-85.8981
-10.8944
-0.0143
-0.0931
Report data
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