GENERAL INFO
Title:
000064360
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40093
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 26 H 29 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:
-1286.97409658
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1862
-2.4976
-1.7112
3.0333
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.6620
-167.3928
-176.4670
7.0742
2.6050
0.9764
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1286.97410920
Eh
Zero-point correction
0.491468
Eh
Thermal correction to Energy
0.517614
Eh
Thermal correction to Enthalpy
0.518558
Eh
Thermal correction to Gibbs Free Energy
0.434399
Eh
Sum of electronic and zero-point Energies
-1286.482642
Eh
Sum of electronic and thermal Energies
-1286.456495
Eh
Sum of electronic and thermal Enthalpies
-1286.455551
Eh
Sum of electronic and thermal Free Energies
-1286.539711
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.3932
23.0210
28.7547
47.9712
64.1527
68.6039
96.0174
97.6123
115.1187
125.4504
145.1643
153.6126
170.0699
176.9446
192.6540
225.0628
231.0975
247.3907
259.9543
274.0487
292.7534
304.6495
315.3523
329.2316
356.7965
374.8431
392.9465
398.3661
404.1807
416.8187
422.4532
434.4715
437.1328
449.8401
461.0494
492.2061
506.9149
523.5176
529.8766
574.3501
578.2734
595.9000
599.7415
605.8005
647.8732
668.7404
686.3858
689.0063
715.1817
728.8282
739.0828
744.2011
762.8060
777.2860
789.8060
810.4120
823.3371
829.5889
834.8982
847.2639
868.3381
874.4086
877.9548
879.9654
888.8824
902.5648
906.1023
928.1738
950.6342
964.3449
968.6710
977.2759
981.8235
982.6810
986.0996
993.0499
1006.3105
1012.8494
1015.3727
1029.3631
1041.1696
1042.9481
1052.7058
1055.0262
1058.6669
1060.8035
1103.5677
1108.8743
1115.2480
1122.9036
1131.7301
1147.6922
1161.8635
1171.0487
1173.2168
1178.2319
1200.9436
1223.9899
1233.8117
1248.6267
1250.6758
1252.9767
1265.1261
1285.4099
1289.9327
1290.7276
1294.6991
1298.9142
1306.6888
1317.1053
1323.5702
1325.7699
1331.4136
1338.6329
1344.0562
1354.3331
1362.2738
1367.7733
1387.3532
1390.8717
1400.2824
1406.7735
1437.7258
1447.2422
1450.0005
1459.8588
1460.0733
1461.3756
1465.2827
1466.5406
1467.9912
1473.7511
1477.2335
1483.5039
1502.8889
1515.3351
1573.5189
1580.6151
1583.3330
1616.7679
1623.1718
1642.9185
2959.7413
2965.0219
2966.3136
2967.5609
2967.8963
2972.4034
2976.8787
2988.2450
2996.7997
3006.6734
3019.3144
3024.0147
3029.1921
3033.9973
3036.7550
3039.0275
3040.9570
3055.0404
3079.9884
3082.4499
3109.4517
3114.1318
3137.8640
3159.1698
3160.6226
3182.1253
3194.2694
3283.3682
3532.4067
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2053
2.5146
1.6838
3.0333
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-164.7749
-167.3086
-176.5859
-7.2083
-2.6162
0.8197
Report data
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