GENERAL INFO
Title:
000109353
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85371
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 13 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:
-593.222428453
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.8337
-2.8856
0.3573
5.6408
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.0076
-75.4636
-78.5809
-7.4817
-0.1737
0.3064
JOB
|
Energies
Energy
Value
Units
SCF Done:
-593.222409855
Eh
Zero-point correction
0.210939
Eh
Thermal correction to Energy
0.223817
Eh
Thermal correction to Enthalpy
0.224761
Eh
Thermal correction to Gibbs Free Energy
0.170641
Eh
Sum of electronic and zero-point Energies
-593.011471
Eh
Sum of electronic and thermal Energies
-592.998593
Eh
Sum of electronic and thermal Enthalpies
-592.997649
Eh
Sum of electronic and thermal Free Energies
-593.051769
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.9220
52.9339
76.9600
125.8950
130.9218
174.6829
202.4007
218.2414
229.4362
271.4620
304.8489
378.7324
397.8219
427.7023
453.4337
494.0489
558.9279
569.0052
652.2222
696.0534
707.3012
727.0799
787.5870
818.1784
830.1739
878.8449
930.7979
951.8479
963.0234
989.5638
998.9922
1001.2857
1029.0045
1074.1749
1084.9545
1090.7263
1102.1682
1149.9199
1176.1864
1209.1382
1223.4574
1248.0248
1279.9580
1291.4434
1333.8136
1344.5577
1370.6577
1389.6866
1391.5733
1401.0178
1437.2742
1465.4627
1471.2562
1475.6362
1477.2253
1482.3107
1485.1421
1587.6535
1614.2721
2971.1486
2976.8568
2977.4667
2979.6421
3027.0606
3070.6832
3073.8373
3079.5843
3081.1406
3129.9660
3156.4533
3166.5825
3188.1192
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.7785
2.9520
-0.5194
5.6408
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.5293
-75.3898
-78.5889
7.6692
-0.2024
0.0859
Report data
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