GENERAL INFO
Title:
000129396
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/67234
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 24 H 24 Br 1 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:
-1145.97070596
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9293
2.5738
-2.7277
3.8637
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.4583
-181.0894
-164.9194
2.1542
-0.1255
-1.5793
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1145.97064587
Eh
Zero-point correction
0.414151
Eh
Thermal correction to Energy
0.441457
Eh
Thermal correction to Enthalpy
0.442401
Eh
Thermal correction to Gibbs Free Energy
0.351981
Eh
Sum of electronic and zero-point Energies
-1145.556495
Eh
Sum of electronic and thermal Energies
-1145.529189
Eh
Sum of electronic and thermal Enthalpies
-1145.528245
Eh
Sum of electronic and thermal Free Energies
-1145.618665
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.8564
22.5239
27.0813
35.4822
38.1940
52.0771
56.1773
59.2767
68.9396
78.4160
99.9410
102.2472
151.8683
154.1951
157.1405
171.4858
185.9704
190.0927
211.2993
224.8051
229.7461
255.7022
263.9581
284.4769
327.9683
345.1869
352.8988
366.4103
392.9132
402.7632
409.6278
410.7772
415.7796
417.8365
437.7625
496.8108
506.1256
512.4692
530.8850
544.2817
579.1791
613.5631
621.3441
630.1945
632.5574
665.5709
695.5681
706.1876
737.0690
742.5329
771.4445
776.4160
800.0782
807.1622
811.5743
821.6107
823.5042
831.6788
838.0792
846.7935
852.0177
922.1097
934.3218
942.6128
952.0547
964.1868
972.5429
977.6927
980.2439
987.5575
995.6550
1002.5641
1005.8566
1027.8720
1031.0644
1044.2089
1053.5844
1058.6540
1084.3795
1092.7656
1102.9415
1118.5573
1137.4694
1141.5708
1148.3844
1169.2686
1172.5867
1178.7294
1183.0745
1191.8056
1225.6608
1235.1020
1249.2837
1261.6099
1282.2930
1289.5201
1304.1670
1310.0469
1316.5320
1320.1300
1328.8085
1358.9311
1371.3073
1377.1119
1380.7821
1420.7951
1422.0077
1422.2486
1432.1726
1436.0302
1454.2484
1456.9989
1469.1001
1472.1043
1480.3340
1483.2767
1496.6010
1498.2050
1499.5474
1567.6776
1572.5091
1581.0477
1586.3519
1602.7614
1615.9791
1620.6762
2849.7132
2860.2404
2956.7082
2994.1767
3007.5058
3009.2898
3014.8946
3062.2207
3070.4977
3073.1652
3114.8738
3125.3786
3134.0534
3136.3154
3141.4619
3146.2293
3147.2655
3155.8806
3158.3116
3163.0597
3167.3555
3169.6616
3172.2078
3580.8880
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6998
3.1107
-2.1813
3.8632
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.3996
-176.8277
-166.7990
-0.9972
-0.6233
-5.0707
Report data
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