GENERAL INFO
Title:
000108639
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85856
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 15 N 1 O 2
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:
-670.626351337
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8824
2.9658
-0.5386
3.1408
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.0074
-85.5121
-91.2775
0.3720
0.2995
1.6184
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.626352798
Eh
Zero-point correction
0.248223
Eh
Thermal correction to Energy
0.262124
Eh
Thermal correction to Enthalpy
0.263069
Eh
Thermal correction to Gibbs Free Energy
0.206148
Eh
Sum of electronic and zero-point Energies
-670.378130
Eh
Sum of electronic and thermal Energies
-670.364228
Eh
Sum of electronic and thermal Enthalpies
-670.363284
Eh
Sum of electronic and thermal Free Energies
-670.420205
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.6963
36.4410
69.2569
99.7449
112.1981
134.0167
171.5581
231.3721
247.2288
284.9771
321.9503
341.7446
372.9859
383.9389
428.0582
446.6777
473.6326
536.4639
561.1296
594.1992
640.9123
689.7505
716.0578
722.7058
764.0049
786.3126
799.3093
818.9249
857.7092
882.4977
909.5624
924.7806
952.5983
977.5480
985.7911
1036.7031
1046.3545
1050.0334
1082.3113
1106.1072
1111.9664
1119.5598
1138.2393
1171.4755
1173.5143
1193.7550
1209.8735
1232.0435
1246.8928
1253.8416
1291.9459
1321.7353
1338.3412
1353.9209
1369.1195
1373.1679
1381.2650
1398.4486
1442.2206
1455.6606
1462.6847
1466.3636
1476.0500
1484.6328
1490.5365
1493.0133
1586.9750
1609.3389
1628.7905
2964.1397
2982.8367
2993.8252
3001.5478
3010.5163
3030.9894
3065.2183
3067.8434
3090.7617
3104.9260
3113.2161
3134.5813
3138.9111
3158.8084
3202.6428
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8725
2.9681
0.5422
3.1408
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.2926
-85.7792
-91.2704
-0.8541
0.3377
-1.6521
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