GENERAL INFO
Title:
000107347
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85116
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 21 N 1 O 1
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:
-865.409609384
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1942
-0.3545
-2.7204
2.7503
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.7642
-112.8125
-120.9589
-0.4160
-1.3865
1.2469
JOB
|
Energies
Energy
Value
Units
SCF Done:
-865.409577478
Eh
Zero-point correction
0.350546
Eh
Thermal correction to Energy
0.369568
Eh
Thermal correction to Enthalpy
0.370512
Eh
Thermal correction to Gibbs Free Energy
0.298837
Eh
Sum of electronic and zero-point Energies
-865.059032
Eh
Sum of electronic and thermal Energies
-865.040010
Eh
Sum of electronic and thermal Enthalpies
-865.039066
Eh
Sum of electronic and thermal Free Energies
-865.110740
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.2115
22.1711
32.2594
36.2548
42.9654
49.2844
57.8026
102.9917
136.7514
154.0189
167.2879
187.0152
235.3653
256.3118
277.6579
326.1243
357.6881
399.7684
403.4843
410.1171
419.9632
481.7783
526.8341
541.0451
609.2175
613.0261
614.5983
637.7355
652.3363
689.0926
696.5249
707.6374
744.4600
767.3930
774.7059
792.8305
827.0958
853.0307
856.5372
863.6512
870.2057
901.9268
923.9513
939.5224
947.9261
954.8740
967.2919
979.0131
985.0750
989.5555
990.7464
997.1680
1006.0256
1011.7783
1026.1905
1028.9090
1056.2277
1064.7650
1081.7800
1086.7538
1098.3371
1132.8968
1145.1814
1171.6036
1172.7014
1184.7172
1186.0437
1189.0252
1192.2324
1196.7450
1212.9996
1219.9859
1243.5184
1252.2748
1255.2642
1289.7180
1298.0178
1312.1972
1318.6903
1334.0809
1337.4380
1353.4689
1372.2729
1382.6267
1386.8035
1435.1684
1441.5373
1453.2310
1465.2193
1478.2474
1478.8908
1480.0008
1481.2085
1498.1005
1566.7388
1590.9039
1595.8252
1608.2709
1612.2518
2835.7536
2846.6583
2864.9633
3007.0074
3012.2479
3022.6200
3024.3571
3045.9859
3053.3557
3067.3208
3091.2950
3108.9165
3124.6204
3127.5325
3135.6286
3138.4714
3146.2409
3151.4655
3160.7644
3162.6931
3169.7916
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1652
0.2772
2.7310
2.7500
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.6051
-113.0496
-120.9181
1.0601
1.9756
1.2704
Report data
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