GENERAL INFO
Title:
000059175
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37862
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 15 N 1 O 3
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:
-707.679746926
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3786
3.0790
1.3255
3.6246
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.7419
-88.3272
-88.0638
-14.5492
10.5616
2.4662
JOB
|
Energies
Energy
Value
Units
SCF Done:
-707.679744898
Eh
Zero-point correction
0.243712
Eh
Thermal correction to Energy
0.258593
Eh
Thermal correction to Enthalpy
0.259537
Eh
Thermal correction to Gibbs Free Energy
0.199190
Eh
Sum of electronic and zero-point Energies
-707.436033
Eh
Sum of electronic and thermal Energies
-707.421152
Eh
Sum of electronic and thermal Enthalpies
-707.420208
Eh
Sum of electronic and thermal Free Energies
-707.480555
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-10.8696
24.0843
36.9176
50.4650
74.7921
97.0066
109.2656
130.6228
138.1408
183.6505
204.9482
216.4346
294.6455
316.3477
369.3783
374.8640
416.5778
430.9583
456.7065
519.7129
610.1716
685.0840
697.6550
719.6063
736.3429
770.0527
804.8608
830.0477
837.7724
905.2402
943.8764
944.3991
960.8089
969.2383
996.5343
1001.5318
1022.7852
1030.4437
1038.6357
1062.8137
1073.0942
1088.4445
1109.1114
1118.5102
1155.5008
1199.9680
1221.9974
1234.8754
1243.4478
1268.4337
1286.4332
1289.6480
1298.0086
1312.5689
1325.8218
1333.7655
1360.5592
1375.1164
1384.8013
1411.7103
1453.9507
1462.4983
1466.7796
1470.9729
1480.7021
1488.8078
1550.6643
1583.8803
1620.9413
2946.7524
2959.1685
2965.5229
2991.6744
3002.3867
3004.3886
3034.2127
3047.7164
3073.2393
3077.3735
3135.6368
3151.6718
3160.9272
3182.4119
3559.6857
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3832
-3.0876
1.3004
3.6246
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.5108
-88.3451
-88.1816
-15.3976
-10.3448
-2.4722
Report data
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