GENERAL INFO
Title:
000058055
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35607
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 30 N 2 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:
-1075.77701497
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0549
-0.3352
1.4771
1.5156
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.0777
-134.9555
-142.0283
4.7215
-6.2459
4.1102
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1075.77700436
Eh
Zero-point correction
0.461065
Eh
Thermal correction to Energy
0.487428
Eh
Thermal correction to Enthalpy
0.488373
Eh
Thermal correction to Gibbs Free Energy
0.399878
Eh
Sum of electronic and zero-point Energies
-1075.315940
Eh
Sum of electronic and thermal Energies
-1075.289576
Eh
Sum of electronic and thermal Enthalpies
-1075.288632
Eh
Sum of electronic and thermal Free Energies
-1075.377127
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-10.8402
12.6249
20.4202
29.3580
35.9350
36.7565
43.6775
51.9573
57.8016
65.1194
81.7874
96.8737
111.1509
129.6962
140.3886
149.2165
184.1679
184.8643
193.3778
207.2402
217.8433
224.9642
228.5480
242.5364
244.3988
269.8130
288.1328
327.1296
341.4248
358.2149
412.8820
443.3471
472.6742
498.4680
519.4873
521.8354
533.3409
538.6262
575.6323
585.3644
613.2549
632.1967
643.3654
696.0379
700.2743
762.5555
781.1835
802.6284
834.0361
848.6445
862.2281
868.2523
880.7316
886.2885
896.0679
903.5087
930.1542
942.7133
951.9883
958.5711
967.0905
978.4290
984.7581
1003.2694
1016.8564
1045.0252
1045.8417
1049.1342
1060.3178
1072.8995
1084.6338
1091.6820
1096.7358
1099.6467
1122.9700
1141.1525
1143.9091
1150.9712
1154.7260
1158.5502
1175.2014
1188.1854
1200.5075
1200.8882
1207.9957
1219.4833
1234.0458
1244.1498
1267.8988
1285.1753
1289.1435
1290.3001
1295.4533
1303.4127
1307.0176
1323.6389
1345.2425
1352.6515
1368.1277
1384.4305
1388.1713
1394.3142
1394.7147
1396.6361
1405.1444
1431.2816
1446.4151
1452.6167
1462.7092
1463.0574
1467.5641
1469.4203
1470.3556
1476.6438
1479.3715
1479.9717
1480.8997
1485.6351
1487.7606
1488.6168
1489.3716
1495.1178
1499.0397
1604.0790
1621.0491
1633.4697
2836.7426
2848.8557
2859.8928
2969.5675
2975.3961
2975.9405
2976.0331
2991.9148
3011.7218
3014.4732
3021.1865
3021.4929
3030.7864
3032.3704
3040.2067
3053.3897
3053.4044
3053.8673
3054.5299
3068.9771
3084.8476
3085.1280
3085.4371
3087.2357
3092.3011
3111.7904
3118.6843
3144.7232
3147.1679
3149.1563
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0781
-0.3392
1.4755
1.5160
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.0291
-133.8551
-141.1453
4.8610
-6.8939
3.0490
Report data
This HTML file