GENERAL INFO
Title:
000058826
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38112
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 19 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:
-900.269668885
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0425
-0.7944
-1.8547
4.5180
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.4188
-103.8332
-116.5266
4.5333
2.7259
-3.6929
JOB
|
Energies
Energy
Value
Units
SCF Done:
-900.269577695
Eh
Zero-point correction
0.313458
Eh
Thermal correction to Energy
0.334233
Eh
Thermal correction to Enthalpy
0.335177
Eh
Thermal correction to Gibbs Free Energy
0.259190
Eh
Sum of electronic and zero-point Energies
-899.956120
Eh
Sum of electronic and thermal Energies
-899.935345
Eh
Sum of electronic and thermal Enthalpies
-899.934401
Eh
Sum of electronic and thermal Free Energies
-900.010388
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.1278
22.5739
29.9399
32.1414
35.5045
52.1919
56.8398
74.5203
96.9155
135.0772
166.0705
207.1185
217.6110
231.0993
246.7469
266.4740
288.7101
296.4799
307.9858
322.8339
357.2231
370.2962
400.4026
403.2597
421.2187
430.0106
461.2297
503.4118
567.0917
588.1491
615.3211
627.1961
642.3355
693.7224
702.2724
747.7862
778.7553
790.2014
820.9625
856.0760
862.4352
890.9335
897.3106
926.7522
939.2573
963.0812
979.9809
986.4750
990.7149
994.8709
997.8238
1026.9427
1030.6175
1032.0370
1045.6527
1064.9279
1083.0513
1092.0183
1109.5725
1140.4489
1153.4889
1164.0319
1170.6003
1180.4361
1185.3899
1193.5994
1219.3182
1228.3805
1239.5212
1266.7432
1284.5885
1314.0460
1320.4314
1338.7613
1341.9206
1359.8237
1383.5079
1399.6968
1432.4226
1435.0995
1452.6969
1458.8076
1460.4209
1461.4588
1469.3811
1477.5262
1478.1900
1486.6985
1595.1529
1598.6634
1611.0492
2280.5493
2829.8446
2838.0549
2855.6536
2977.0782
3024.0658
3029.7314
3045.9847
3055.1296
3062.9284
3065.8021
3067.2713
3080.8419
3104.4940
3122.8071
3134.8574
3149.8316
3161.3942
3173.0883
3444.9739
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.1278
-0.8581
1.6255
4.5186
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.5563
-105.5558
-113.8668
-4.4143
2.3106
6.1980
Report data
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