GENERAL INFO
Title:
000108807
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85747
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 13 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:
-668.466760397
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.6848
0.5039
0.3248
4.7230
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.6956
-72.4432
-86.0346
-5.0193
0.2825
1.1490
JOB
|
Energies
Energy
Value
Units
SCF Done:
-668.466708525
Eh
Zero-point correction
0.216272
Eh
Thermal correction to Energy
0.230652
Eh
Thermal correction to Enthalpy
0.231596
Eh
Thermal correction to Gibbs Free Energy
0.174195
Eh
Sum of electronic and zero-point Energies
-668.250437
Eh
Sum of electronic and thermal Energies
-668.236057
Eh
Sum of electronic and thermal Enthalpies
-668.235113
Eh
Sum of electronic and thermal Free Energies
-668.292514
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.0780
59.3496
68.6936
77.4705
112.5356
146.3981
174.0162
200.8474
229.9538
240.1094
253.7921
320.3674
348.0063
375.1533
408.7365
449.0857
452.7696
484.8277
537.0809
537.2283
557.0752
590.9928
609.6184
695.9482
715.3126
749.3746
766.9085
767.5912
811.9874
892.6364
898.7059
899.1907
914.9979
938.0434
982.7582
1012.8453
1052.9699
1063.7402
1130.1676
1134.9643
1143.8269
1154.8801
1207.2083
1230.0735
1276.5231
1283.1856
1290.8008
1307.8909
1329.1561
1376.4301
1395.3876
1423.5717
1455.6235
1471.9466
1478.9812
1482.0390
1489.1070
1510.6454
1591.8432
1605.2997
1630.0480
1640.5758
2951.9970
2980.2205
3000.6281
3010.1865
3052.2806
3080.8496
3085.3176
3145.5340
3156.6585
3187.6828
3530.7002
3568.1719
3715.7578
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.7015
-0.4516
0.0056
4.7231
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-78.7347
-72.1604
-86.1897
-4.8268
-0.0084
0.0137
Report data
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