GENERAL INFO
Title:
000110947
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88744
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 16 F 1 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:
-884.169564225
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2958
3.0825
-3.5959
5.2633
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.8657
-100.6585
-103.3636
-0.5766
-9.9103
2.1594
JOB
|
Energies
Energy
Value
Units
SCF Done:
-884.169522606
Eh
Zero-point correction
0.268546
Eh
Thermal correction to Energy
0.287105
Eh
Thermal correction to Enthalpy
0.288050
Eh
Thermal correction to Gibbs Free Energy
0.218651
Eh
Sum of electronic and zero-point Energies
-883.900976
Eh
Sum of electronic and thermal Energies
-883.882417
Eh
Sum of electronic and thermal Enthalpies
-883.881473
Eh
Sum of electronic and thermal Free Energies
-883.950871
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.5517
23.3469
38.2426
47.6630
54.3108
65.3137
93.2877
137.9838
154.2657
162.3989
200.6373
218.0085
244.3795
256.0857
271.3559
284.5509
315.5841
334.4089
349.0688
383.0750
384.9933
411.9474
436.1519
495.4627
520.6305
528.6459
569.2399
628.2166
647.5370
681.6954
724.7658
758.8794
782.0480
799.2413
818.9612
820.7046
831.9968
844.1624
898.3882
947.5985
953.7505
957.2777
967.3129
1003.2716
1009.3032
1021.7608
1050.5806
1080.1016
1112.5895
1119.1331
1126.0085
1136.3327
1157.1497
1171.8505
1202.8395
1213.4059
1225.2777
1250.7824
1294.4371
1307.3944
1330.0519
1338.1140
1357.8870
1381.8131
1386.2088
1390.4299
1391.7991
1402.0480
1408.7182
1447.0865
1463.7252
1473.3040
1477.6283
1481.0450
1485.1316
1496.0658
1601.1852
1612.0208
1617.2485
1645.6988
2956.1620
2984.8624
2996.9813
3000.4535
3000.6328
3013.0185
3073.3659
3078.4582
3093.8069
3099.4007
3099.8015
3109.5032
3144.8561
3152.0300
3174.1041
3177.2363
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3940
1.8120
4.3231
5.2634
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.0810
-100.7928
-105.3610
4.7118
-10.1028
-0.8748
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