GENERAL INFO
Title:
000058827
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38130
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 23 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:
-1016.83318045
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3146
0.2372
1.7346
2.9021
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-140.5057
-118.5273
-137.0628
-4.0541
-11.9976
5.4135
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1016.83315522
Eh
Zero-point correction
0.378424
Eh
Thermal correction to Energy
0.401116
Eh
Thermal correction to Enthalpy
0.402060
Eh
Thermal correction to Gibbs Free Energy
0.321220
Eh
Sum of electronic and zero-point Energies
-1016.454731
Eh
Sum of electronic and thermal Energies
-1016.432039
Eh
Sum of electronic and thermal Enthalpies
-1016.431095
Eh
Sum of electronic and thermal Free Energies
-1016.511935
Eh
IR spectrum
Selected frequency:
.... select ....
Base
4.9188
10.8108
19.2742
32.3158
39.6690
48.4947
61.2711
63.6113
85.3546
119.1200
186.1599
199.8394
202.9956
212.2612
225.4920
249.6908
264.8504
284.8698
287.7086
293.7147
314.3483
351.1677
364.5821
387.7806
403.7123
410.6544
425.8172
435.5275
449.4368
494.8785
501.7920
549.4871
570.3632
595.4683
615.7358
623.1405
633.0831
694.6685
702.9597
724.9104
749.4393
776.9547
788.6099
800.5827
819.3092
843.7021
856.2421
865.3249
875.1437
890.8754
898.1349
922.8222
938.5121
955.2510
969.7426
980.1020
987.9700
990.6967
996.4602
997.7177
1021.3330
1026.9372
1029.9867
1032.9450
1039.5640
1075.5327
1082.4930
1087.2275
1109.2400
1130.3518
1138.2112
1141.7649
1170.7434
1171.5300
1184.8009
1196.4801
1202.8155
1221.0815
1222.5466
1238.3446
1275.8893
1284.7132
1304.7788
1307.0959
1310.4978
1312.8887
1316.4791
1325.4343
1338.9946
1346.2707
1357.9134
1359.5245
1383.9291
1387.8143
1399.7751
1435.2373
1458.5096
1460.0954
1460.4957
1465.5982
1468.7443
1475.9938
1477.9402
1479.8607
1486.2267
1595.2579
1599.2389
1611.4678
2280.8998
2977.6787
2984.2171
2985.8306
2994.0353
3006.1602
3006.9677
3013.8839
3024.5246
3042.2686
3049.3238
3050.2052
3066.1572
3068.0511
3070.5673
3075.1981
3078.1686
3096.4224
3123.6125
3134.8195
3149.1432
3160.3503
3171.2807
3443.2461
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3850
0.3225
-1.6210
2.9017
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.8569
-118.3768
-136.2634
4.6057
-11.8780
-4.8548
Report data
This HTML file