GENERAL INFO
Title:
000063779
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40419
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 15 F 1 N 2 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:
-1015.34828926
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.3037
3.2259
1.2765
5.5279
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.7492
-135.5980
-121.0163
-7.0958
9.4065
-0.6239
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1015.34830650
Eh
Zero-point correction
0.282375
Eh
Thermal correction to Energy
0.301804
Eh
Thermal correction to Enthalpy
0.302748
Eh
Thermal correction to Gibbs Free Energy
0.232620
Eh
Sum of electronic and zero-point Energies
-1015.065932
Eh
Sum of electronic and thermal Energies
-1015.046503
Eh
Sum of electronic and thermal Enthalpies
-1015.045559
Eh
Sum of electronic and thermal Free Energies
-1015.115687
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.6644
28.9802
30.9380
74.6448
79.3762
106.0167
118.1011
149.6634
166.4608
171.1186
174.8188
195.9136
218.3618
227.3134
244.6403
319.4987
347.2960
373.1720
380.2565
382.2210
390.5379
418.0315
421.9700
436.0587
466.0674
516.7520
539.2027
548.0295
560.6429
580.9641
619.6415
625.0829
642.0597
666.0392
700.9837
714.3636
744.2578
779.5834
787.3193
805.1377
829.6079
832.6525
838.7096
849.0650
901.7216
910.5375
917.8492
939.9995
963.1808
964.3997
988.9314
1002.4431
1021.4047
1035.2484
1047.3535
1076.9632
1106.9014
1110.8781
1118.3779
1135.0290
1137.9966
1174.0934
1203.5112
1222.3241
1238.0014
1250.0001
1262.9770
1270.9588
1295.7894
1313.9381
1362.1253
1375.4423
1394.3321
1396.9733
1400.7917
1420.1655
1428.0401
1450.6666
1461.1199
1463.0233
1465.6809
1476.1446
1486.2635
1500.3352
1562.4057
1569.1986
1585.8046
1618.0752
1622.0246
1625.6598
2959.3128
2998.9162
2999.6037
3019.3974
3078.1737
3096.5591
3107.7212
3136.1271
3145.5810
3146.9500
3164.2981
3170.4725
3174.0195
3176.7176
3184.1205
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3729
3.0145
-1.5325
5.5279
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.3399
-135.2753
-121.2842
9.0500
8.4458
2.1094
Report data
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