GENERAL INFO
Title:
000058591
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35277
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 15 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:
-784.761653829
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.7873
4.4847
-0.1339
5.8714
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.6148
-109.3536
-100.6382
-4.1614
2.0691
-2.7996
JOB
|
Energies
Energy
Value
Units
SCF Done:
-784.761690095
Eh
Zero-point correction
0.262273
Eh
Thermal correction to Energy
0.278785
Eh
Thermal correction to Enthalpy
0.279729
Eh
Thermal correction to Gibbs Free Energy
0.216329
Eh
Sum of electronic and zero-point Energies
-784.499417
Eh
Sum of electronic and thermal Energies
-784.482905
Eh
Sum of electronic and thermal Enthalpies
-784.481961
Eh
Sum of electronic and thermal Free Energies
-784.545361
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.8653
47.4478
62.3774
78.2520
86.4282
102.4066
146.2992
149.8317
195.2898
197.1828
230.9098
269.4460
277.2396
315.5922
352.3786
386.1585
411.9082
422.6895
442.2193
461.1845
507.8815
538.3148
564.4623
576.4637
607.7290
627.2919
640.0825
679.1922
685.7520
705.4071
762.0941
787.7114
799.7772
848.7641
859.3007
890.2376
919.2279
930.4344
957.9513
973.8905
981.5813
982.5082
989.6841
996.7463
1000.2222
1024.2235
1029.0998
1032.7289
1075.2972
1086.2522
1112.8847
1156.3227
1158.4778
1172.7363
1177.6296
1181.5148
1223.1052
1266.6515
1284.6002
1307.7668
1312.6461
1373.7378
1381.6494
1389.2648
1424.5399
1436.1841
1446.4742
1449.5769
1463.5653
1466.6392
1470.4054
1479.4974
1487.8624
1588.6058
1592.6168
1597.4686
1606.4919
1613.9215
2955.4210
3001.3549
3041.5054
3089.4355
3122.3350
3129.7648
3130.2383
3137.0991
3140.6113
3148.5335
3157.0820
3170.2042
3173.8326
3179.3135
3220.4086
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.3020
-4.8427
0.3418
5.8713
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.7524
-106.9809
-101.5846
-5.0222
-1.1136
4.6314
Report data
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