GENERAL INFO
Title:
000064610
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39925
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 21 Br 1 N 2 O 1
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:
-857.391107404
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2179
1.3847
-2.6908
4.4174
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-137.8804
-135.0909
-137.9696
3.5193
0.7116
-2.0489
JOB
|
Energies
Energy
Value
Units
SCF Done:
-857.390916571
Eh
Zero-point correction
0.349507
Eh
Thermal correction to Energy
0.367420
Eh
Thermal correction to Enthalpy
0.368364
Eh
Thermal correction to Gibbs Free Energy
0.302580
Eh
Sum of electronic and zero-point Energies
-857.041410
Eh
Sum of electronic and thermal Energies
-857.023497
Eh
Sum of electronic and thermal Enthalpies
-857.022552
Eh
Sum of electronic and thermal Free Energies
-857.088337
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.3621
34.3716
47.7705
98.5824
124.1823
142.7395
156.9551
173.2443
192.1127
237.3357
264.5946
276.9553
294.0399
302.3843
326.4083
347.6407
354.9124
377.7990
397.2237
406.5410
412.2202
431.8601
442.8783
449.4258
455.0084
510.2964
605.8214
617.4953
637.3549
641.2459
657.0818
691.9319
699.6408
736.9523
762.4115
787.1629
811.2741
813.2769
874.5149
877.8220
882.5834
885.0713
895.4532
933.1578
940.7853
941.7003
946.9553
972.7532
975.0125
977.0755
993.9437
1032.4396
1043.5695
1049.6936
1052.1174
1056.0414
1085.7546
1103.4878
1105.3296
1107.6203
1109.3664
1111.2103
1116.3169
1128.7405
1150.5799
1186.5354
1191.5619
1202.4327
1263.3634
1272.5996
1285.4699
1285.7602
1293.1219
1297.5117
1298.9141
1303.0207
1311.7279
1320.0424
1325.2738
1340.7009
1342.4801
1349.1660
1354.4013
1360.9537
1366.4537
1396.1697
1416.8185
1442.7198
1452.3349
1457.3480
1463.5141
1469.9549
1470.7123
1481.3226
1489.7414
1493.3789
1517.4568
1551.0031
1562.7389
2963.7429
2965.3587
2965.7272
2968.8051
2970.2906
2977.9346
2981.6044
2995.5874
2997.7950
3008.8540
3021.5762
3025.4620
3033.1302
3034.5691
3057.5456
3060.6705
3083.8776
3127.4352
3142.2187
3155.9358
3172.4045
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4903
1.4883
2.2617
4.4173
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.3787
-139.0137
-133.9550
-3.7724
0.8329
1.0124
Report data
This HTML file