GENERAL INFO
Title:
000110591
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88961
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 11 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:
-592.084108013
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2383
-0.3447
1.2389
1.3078
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-63.8813
-65.9523
-78.6036
-2.3225
-0.4801
1.6148
JOB
|
Energies
Energy
Value
Units
SCF Done:
-592.084121663
Eh
Zero-point correction
0.187163
Eh
Thermal correction to Energy
0.200261
Eh
Thermal correction to Enthalpy
0.201205
Eh
Thermal correction to Gibbs Free Energy
0.146847
Eh
Sum of electronic and zero-point Energies
-591.896959
Eh
Sum of electronic and thermal Energies
-591.883861
Eh
Sum of electronic and thermal Enthalpies
-591.882917
Eh
Sum of electronic and thermal Free Energies
-591.937275
Eh
IR spectrum
Selected frequency:
.... select ....
Base
42.1224
75.9545
79.3739
100.2121
115.2381
129.2082
162.9136
188.2028
199.2393
283.7797
306.0537
309.9358
350.3139
421.7739
453.7174
517.9287
526.5510
596.5142
646.9486
682.1024
746.0383
761.8330
775.0768
788.6877
870.0011
882.3588
918.7098
949.1817
964.7434
988.9652
1037.9381
1045.0073
1074.5667
1113.3856
1124.0432
1136.3236
1145.0063
1172.4307
1205.6802
1228.9126
1268.2580
1366.8793
1374.7873
1386.1875
1421.4405
1430.1769
1450.4970
1450.6877
1456.3977
1464.6450
1468.6934
1558.4901
1596.1911
1618.0108
1691.7851
2978.5967
3000.8638
3002.0877
3059.0102
3102.3739
3118.4836
3131.7278
3145.4235
3151.1560
3164.2327
3180.9716
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4339
-0.1040
1.2297
1.3081
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-62.5393
-67.3696
-78.9267
0.0152
-2.0168
0.5154
Report data
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