GENERAL INFO
Title:
6a
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215610
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Laconsay, Croix
Formula:
C26H21NO4
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1358.19633325
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6035
2.2528
-1.7678
2.9265
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-173.4638
-160.8810
-167.9179
4.1501
-6.3990
-1.1407
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1358.19633325
Eh
Zero-point correction
0.415718
Eh
Thermal correction to Energy
0.439442
Eh
Thermal correction to Enthalpy
0.440386
Eh
Thermal correction to Gibbs Free Energy
0.360889
Eh
Sum of electronic and zero-point Energies
-1357.780615
Eh
Sum of electronic and thermal Energies
-1357.756891
Eh
Sum of electronic and thermal Enthalpies
-1357.755947
Eh
Sum of electronic and thermal Free Energies
-1357.835444
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.3450
26.8962
37.5886
48.0453
60.3323
67.5297
73.3656
85.1956
106.4979
117.5821
132.6566
151.0404
160.0117
183.6297
224.8841
237.8264
246.8494
270.0988
278.0440
299.0115
318.4243
336.2157
360.9170
407.3886
422.6335
423.2373
450.0810
460.9081
483.3345
488.7169
521.1712
529.1144
553.8704
576.0926
611.9487
627.7156
629.5820
634.4892
641.0320
657.8430
679.9188
716.0760
723.6412
727.0193
730.7258
739.0586
766.6402
776.3161
778.7645
788.5776
800.8146
811.7936
817.3999
855.3963
857.9685
861.8319
868.2799
901.2187
913.9346
928.8124
945.5574
955.3855
958.4186
986.3786
999.4449
1004.5520
1009.2097
1013.4655
1015.1672
1016.9785
1021.6141
1032.3352
1032.8053
1033.2041
1040.8358
1050.7486
1056.2782
1061.3789
1065.8252
1084.7924
1090.0206
1095.3172
1105.2042
1112.2802
1146.1477
1153.4281
1168.0545
1168.1936
1169.8894
1185.7024
1193.5094
1197.3599
1203.1649
1209.3938
1219.5027
1226.4395
1231.2839
1234.1899
1252.8665
1279.3800
1284.9175
1297.6698
1329.9697
1336.7281
1343.9606
1354.0072
1358.5546
1365.1595
1365.7255
1366.2017
1370.4364
1399.6781
1409.7918
1475.7558
1483.1098
1485.5673
1490.9811
1498.2004
1514.3131
1528.4614
1529.5706
1633.3221
1637.4715
1644.3818
1657.3373
1660.4755
1664.8824
1797.0138
1865.4156
3036.6003
3050.6432
3052.2330
3070.2500
3100.1032
3121.1438
3125.9715
3167.0065
3174.4744
3177.0403
3179.1045
3183.3891
3188.8104
3191.0690
3194.6678
3198.6182
3203.9343
3212.7880
3214.1924
3216.4125
3236.6110
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6035
2.2528
-1.7678
2.9265
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-173.4638
-160.8811
-167.9180
4.1502
-6.3990
-1.1407
Report data
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