GENERAL INFO
Title:
000059176
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37865
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 11 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:
-629.175947871
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2364
-2.3049
0.0041
2.6156
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-47.3998
-89.4750
-76.9630
-3.1277
0.0365
0.0197
JOB
|
Energies
Energy
Value
Units
SCF Done:
-629.175947922
Eh
Zero-point correction
0.187868
Eh
Thermal correction to Energy
0.200859
Eh
Thermal correction to Enthalpy
0.201803
Eh
Thermal correction to Gibbs Free Energy
0.145574
Eh
Sum of electronic and zero-point Energies
-628.988080
Eh
Sum of electronic and thermal Energies
-628.975089
Eh
Sum of electronic and thermal Enthalpies
-628.974145
Eh
Sum of electronic and thermal Free Energies
-629.030374
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.0911
47.9687
58.4233
63.9085
99.3335
122.7902
165.0745
200.2957
237.9317
283.6519
287.8415
376.7961
387.0625
431.5896
446.9524
499.6882
609.5639
687.1967
698.2359
719.8983
784.5243
804.9722
832.7922
873.0085
907.7858
941.8305
967.1762
986.3747
1001.6542
1006.7731
1022.9604
1025.4276
1080.9912
1087.3313
1108.5229
1126.9424
1181.2646
1196.8356
1219.2386
1252.9080
1260.6195
1278.0544
1297.3691
1312.2966
1328.9589
1376.9518
1408.4970
1422.9769
1456.4132
1470.9384
1479.3244
1491.9620
1550.6607
1586.3038
1615.1331
2930.1342
2977.1397
2997.7381
3023.1143
3055.1119
3094.5972
3135.9595
3154.5437
3165.3377
3175.0312
3570.7332
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2286
2.3091
0.0020
2.6156
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-48.0054
-89.4539
-76.9630
-2.7207
-0.0331
-0.0081
Report data
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