GENERAL INFO
Title:
10F
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192780
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C14H16N2O2
Calculation type:
Single point Structure
Method(s):
RM06
Temperature
373.150 K
Pressure
30.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-802.593075963
Eh
Zero-point correction
0.278897
Eh
Thermal correction to Energy
0.304496
Eh
Thermal correction to Enthalpy
0.305677
Eh
Thermal correction to Gibbs Free Energy
0.218649
Eh
Sum of electronic and zero-point Energies
-802.314179
Eh
Sum of electronic and thermal Energies
-802.288580
Eh
Sum of electronic and thermal Enthalpies
-802.287399
Eh
Sum of electronic and thermal Free Energies
-802.374427
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.7436
32.6377
45.4052
55.5449
73.6586
85.2891
111.8971
114.1114
160.1750
186.1358
197.5191
221.4991
280.0289
289.6448
351.8941
399.2581
414.0391
416.6026
462.9224
488.5332
519.2256
525.1320
548.7608
615.8728
621.1323
639.3888
659.9951
693.3174
697.3907
708.1369
755.5377
758.3042
782.4447
802.5659
831.7519
839.8472
886.5421
889.8026
910.6827
969.4074
975.6762
985.5736
994.5530
998.5187
1004.7297
1031.8227
1044.4237
1046.8980
1053.6661
1054.6619
1086.5347
1101.6731
1110.6825
1146.0924
1148.4924
1173.3184
1178.6324
1234.2568
1277.3522
1280.0701
1321.5807
1327.7721
1329.8337
1369.8370
1372.7457
1401.4483
1403.1006
1430.5765
1451.9175
1455.8881
1465.5423
1506.8559
1509.3672
1528.5305
1543.5400
1645.7108
1654.7075
1661.5501
1665.3330
1751.4766
3015.1367
3033.2839
3074.3889
3158.3568
3161.4184
3176.5135
3179.2800
3182.4340
3185.2932
3193.3550
3195.7849
3200.3463
3201.8181
3428.9172
3607.3457
3637.0196
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.4000
-2.8821
-2.5453
4.0920
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.9393
-114.0865
-105.3474
2.2228
9.8846
-1.9669
Report data
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