GENERAL INFO
Title:
000055692
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37020
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 25 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:
-1095.18523685
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7992
0.2851
1.6679
1.8713
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-143.6383
-147.1338
-148.7960
2.7976
-10.8240
-5.3768
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1095.18518877
Eh
Zero-point correction
0.426914
Eh
Thermal correction to Energy
0.447513
Eh
Thermal correction to Enthalpy
0.448457
Eh
Thermal correction to Gibbs Free Energy
0.376849
Eh
Sum of electronic and zero-point Energies
-1094.758275
Eh
Sum of electronic and thermal Energies
-1094.737676
Eh
Sum of electronic and thermal Enthalpies
-1094.736732
Eh
Sum of electronic and thermal Free Energies
-1094.808340
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-15.2712
26.0552
33.5911
41.2204
53.0765
73.2533
84.7569
107.1568
117.5372
155.7485
180.6373
193.9266
226.8174
263.3908
266.5750
284.0775
299.6954
310.0244
324.7103
348.5549
394.2449
410.7756
433.3360
446.4882
458.1558
483.6720
502.9834
527.6803
534.2416
544.1822
573.8515
582.5914
596.9051
601.6180
639.4571
667.3839
692.3880
723.5623
733.2792
743.8428
744.5111
763.1111
770.9174
777.2872
785.0045
805.3188
810.6412
831.6109
851.9067
860.9639
872.3752
873.2322
883.9528
895.7320
922.8743
925.9753
939.4042
947.6959
952.2657
958.8364
972.7318
985.7847
987.3579
989.5925
1001.4978
1022.3789
1039.9783
1046.1916
1053.8374
1058.4381
1074.2625
1091.0678
1098.8474
1105.8391
1110.5809
1130.0796
1166.5180
1170.1475
1171.7580
1178.0796
1180.8035
1197.5041
1198.8284
1212.0288
1215.9428
1225.5486
1228.9263
1231.4860
1251.3391
1264.1791
1273.1858
1296.9290
1299.0013
1305.0424
1305.4951
1309.8883
1312.9930
1314.3662
1327.4688
1331.7786
1343.3569
1347.9325
1361.0682
1363.8569
1382.3462
1391.6415
1430.5339
1439.2817
1441.5571
1449.6443
1457.5074
1464.2619
1468.2494
1478.8205
1483.3191
1487.9538
1491.9091
1589.6897
1592.8642
1606.8385
1610.2645
1627.3458
2959.7326
2982.7796
2992.3640
2998.1023
3001.9650
3005.2586
3008.3821
3019.5606
3022.1615
3028.5997
3038.9839
3044.9381
3052.1266
3057.6199
3067.7957
3076.9355
3079.0954
3107.9543
3112.3301
3116.7288
3121.9558
3136.4862
3138.8700
3159.4657
3160.3249
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8574
-0.0487
-1.6621
1.8708
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.5712
-145.5015
-151.4761
-5.1927
-9.7420
3.7090
Report data
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