GENERAL INFO
Title:
000055406
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37171
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 26 H 27 N 1 O 2
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:
-1210.49465202
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5403
-2.0133
-2.2491
3.3889
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.6700
-154.2095
-170.9262
-3.8282
-0.8303
-0.3095
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1210.49462956
Eh
Zero-point correction
0.458992
Eh
Thermal correction to Energy
0.485827
Eh
Thermal correction to Enthalpy
0.486771
Eh
Thermal correction to Gibbs Free Energy
0.400281
Eh
Sum of electronic and zero-point Energies
-1210.035638
Eh
Sum of electronic and thermal Energies
-1210.008803
Eh
Sum of electronic and thermal Enthalpies
-1210.007859
Eh
Sum of electronic and thermal Free Energies
-1210.094349
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.9012
25.3052
36.8276
40.2492
45.5079
48.4111
62.8792
70.8330
95.5108
108.0782
108.2331
145.4342
160.7452
174.6620
194.9940
200.5277
206.3656
216.0349
225.8068
232.2754
249.3516
263.3170
277.3112
298.6069
321.6601
325.9968
341.5111
357.2262
381.4745
407.0622
412.4992
424.6910
451.5114
461.4175
477.5395
490.5662
505.9507
522.4121
550.8447
571.3096
598.7530
606.1153
616.1936
619.8717
642.8199
660.4939
685.6248
710.9492
715.2803
729.7108
740.2344
747.0261
758.2369
766.7162
769.2021
792.7519
808.8057
833.5577
854.1428
859.7893
862.6224
873.9723
883.1748
932.1028
941.9959
943.7538
946.9283
955.6158
964.1560
979.4553
984.1678
988.5697
997.0046
1015.6064
1025.4495
1036.7582
1037.4335
1045.5184
1049.8564
1063.3984
1075.8128
1076.9857
1083.7222
1091.2640
1097.3280
1117.1660
1132.3729
1157.6822
1169.8675
1171.1204
1175.7669
1179.5177
1185.8139
1187.9728
1226.7951
1240.1822
1243.3240
1263.8534
1269.9395
1276.0878
1276.7563
1302.5731
1305.8322
1307.1267
1320.4109
1355.4648
1365.4447
1366.3839
1371.3758
1381.1016
1393.6465
1419.4372
1423.3591
1427.3285
1429.4047
1435.3737
1457.4182
1461.9336
1463.7409
1470.4276
1473.1333
1473.8050
1475.8861
1476.9582
1480.0792
1485.3611
1488.4753
1492.4173
1556.0646
1568.9629
1580.3050
1593.3781
1606.1911
1609.3493
1620.7592
2833.1116
2837.6999
2857.7117
2957.7281
2986.9269
2997.0111
3018.4723
3020.7974
3022.4243
3048.6453
3049.4746
3076.8635
3077.0568
3082.3865
3098.0579
3119.4169
3125.6620
3132.2301
3137.7580
3146.8665
3148.3650
3149.4265
3162.7702
3166.6518
3170.5722
3175.9254
3181.3112
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5916
1.8934
-2.3174
3.3895
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.6545
-154.7677
-170.6066
-2.6630
1.7735
0.1734
Report data
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