GENERAL INFO
Title:
000065206
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38704
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 26 H 26 N 2 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:
-1339.79905368
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.3033
-2.9248
-0.7914
8.8389
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-166.2793
-159.4208
-176.0100
20.1911
1.9463
2.5901
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1339.79904560
Eh
Zero-point correction
0.455402
Eh
Thermal correction to Energy
0.485307
Eh
Thermal correction to Enthalpy
0.486251
Eh
Thermal correction to Gibbs Free Energy
0.392877
Eh
Sum of electronic and zero-point Energies
-1339.343644
Eh
Sum of electronic and thermal Energies
-1339.313738
Eh
Sum of electronic and thermal Enthalpies
-1339.312794
Eh
Sum of electronic and thermal Free Energies
-1339.406169
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.5376
25.0986
30.8648
41.7359
43.7091
58.2834
61.3421
68.7365
70.8616
98.0234
113.1889
120.1332
123.0921
134.0137
149.7744
156.1391
168.9333
183.9388
195.1642
212.2473
230.8573
241.0334
243.0728
253.2405
255.6089
256.6662
267.0998
273.6277
316.6246
321.6907
330.8878
364.2160
372.1482
392.5329
396.2068
414.1850
420.3047
452.6586
471.1989
472.2396
487.7601
508.4022
527.1400
541.3683
576.3958
585.1390
588.8099
599.3650
611.5746
617.4586
662.0863
671.6049
688.8458
696.4700
724.2957
726.7405
730.6543
745.6992
753.9504
764.3202
782.3790
784.5719
794.4065
808.1703
811.4652
851.3252
863.5973
882.9938
885.0890
887.4519
897.9946
912.3611
926.8589
944.8118
978.4305
991.1839
999.4833
1005.5893
1014.4793
1040.1658
1043.0607
1046.5050
1047.4405
1067.0701
1085.0210
1087.3092
1102.5645
1109.0778
1141.0693
1145.4499
1145.6057
1159.5732
1171.1826
1174.0096
1178.1852
1198.1484
1239.5739
1257.4877
1265.3152
1266.4833
1267.1367
1272.0009
1306.2165
1308.8455
1337.0562
1344.2554
1363.4956
1370.5343
1379.2036
1384.5483
1389.3190
1395.0981
1396.9011
1398.6141
1418.9893
1430.0344
1439.0461
1441.3803
1442.1050
1462.6302
1462.9895
1465.7407
1474.4516
1475.4085
1477.0191
1480.3291
1481.9079
1490.0245
1495.6183
1501.3260
1527.4006
1551.0166
1569.0016
1575.9254
1581.8081
1602.5019
1623.3474
1645.4185
1660.0864
2890.6619
2936.3861
2943.7050
2948.1906
2982.5826
2982.6678
2984.0191
2984.3947
3013.7007
3066.5513
3077.3190
3079.0672
3085.9195
3087.6343
3090.0478
3095.6945
3131.9412
3132.6068
3133.7515
3148.8224
3163.0389
3165.3503
3178.7744
3183.1062
3531.2570
3578.3670
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.5814
1.8307
-1.0590
8.8381
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-171.9139
-154.2295
-175.8914
18.0824
-1.3369
-2.8553
Report data
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