GENERAL INFO
Title:
000058209
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35487
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:
-670.588420052
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0412
1.2364
0.5066
1.6939
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.5772
-87.8764
-82.9750
-10.0939
-2.8804
-1.4934
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.588414635
Eh
Zero-point correction
0.246703
Eh
Thermal correction to Energy
0.260907
Eh
Thermal correction to Enthalpy
0.261851
Eh
Thermal correction to Gibbs Free Energy
0.203933
Eh
Sum of electronic and zero-point Energies
-670.341711
Eh
Sum of electronic and thermal Energies
-670.327508
Eh
Sum of electronic and thermal Enthalpies
-670.326564
Eh
Sum of electronic and thermal Free Energies
-670.384481
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.1274
33.1651
45.4246
91.0389
141.9280
157.8925
178.3656
215.0945
219.5129
232.3082
282.0143
315.1346
396.9344
419.3120
446.6090
454.6486
488.9575
523.7340
557.0263
579.5861
603.7393
629.1819
700.3329
735.1756
748.6861
763.4172
776.1867
787.5060
850.9696
868.0619
871.5135
873.1635
910.1404
932.6533
973.2617
979.0549
999.5606
1013.3608
1021.6889
1051.1298
1071.7170
1087.8316
1096.8419
1125.4064
1145.7442
1170.2282
1191.7819
1206.3201
1214.1688
1216.0741
1290.8765
1302.3129
1310.8483
1328.6814
1353.5526
1368.8548
1383.2848
1394.1278
1397.5049
1420.5357
1454.5435
1459.5367
1461.7855
1462.4223
1468.3950
1476.0361
1517.2960
1582.9137
1622.1803
2958.8021
2971.1779
2984.0122
3007.5712
3030.7021
3083.0446
3111.1917
3113.4486
3124.6515
3132.7906
3146.4114
3163.7329
3211.0300
3238.9557
3543.3647
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0452
1.2276
0.5197
1.6940
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.3034
-87.6573
-83.1099
-9.6576
-3.2096
-1.6679
Report data
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