GENERAL INFO
Title:
000113929
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87359
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 27 N 3 O 4
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:
-975.501309815
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6447
-0.0029
0.8563
1.0719
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.0444
-109.6826
-130.6184
-0.3755
-22.8959
-3.8750
JOB
|
Energies
Energy
Value
Units
SCF Done:
-975.501307683
Eh
Zero-point correction
0.401066
Eh
Thermal correction to Energy
0.425533
Eh
Thermal correction to Enthalpy
0.426477
Eh
Thermal correction to Gibbs Free Energy
0.343208
Eh
Sum of electronic and zero-point Energies
-975.100242
Eh
Sum of electronic and thermal Energies
-975.075775
Eh
Sum of electronic and thermal Enthalpies
-975.074831
Eh
Sum of electronic and thermal Free Energies
-975.158100
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-4.2355
6.7306
19.7862
39.5915
40.5970
46.3932
55.5996
61.6965
66.7104
80.3447
101.5760
121.1216
146.4466
149.7594
174.3782
196.7160
205.8907
208.7421
224.8003
226.1890
238.4262
241.1796
250.3180
275.8764
306.1982
310.3161
321.7884
362.8159
404.3875
420.0206
439.1445
466.0928
484.8801
487.8320
509.4696
521.2636
549.4199
595.4444
614.3780
625.4571
695.5043
704.4824
719.9211
729.6251
775.3862
803.0138
827.6900
847.3541
892.5994
899.3855
904.7997
911.2587
914.2174
918.5042
940.1589
956.3558
960.3348
994.1011
995.9722
1007.2547
1035.4571
1056.8259
1074.8563
1079.4308
1099.5300
1108.1512
1129.8404
1163.9261
1166.2644
1175.5189
1189.7000
1214.3542
1224.3388
1234.5130
1238.8085
1261.6983
1283.1224
1292.8283
1298.4054
1316.2249
1318.6305
1332.4594
1339.0046
1359.8237
1362.6430
1365.7340
1375.6606
1388.8475
1390.6011
1391.2981
1435.3379
1454.1361
1459.8137
1466.6184
1467.4714
1468.6301
1472.4403
1475.0592
1476.3253
1476.7001
1477.4108
1486.5708
1487.5961
1489.2601
1514.1360
1587.9631
1683.4919
1697.2885
2854.3228
2959.2981
2963.1317
2972.1656
2977.1879
2978.7831
2982.6704
2987.9054
3003.3457
3005.1448
3014.6261
3017.1604
3044.5404
3069.3340
3071.3226
3071.4805
3074.0736
3078.7651
3079.2904
3083.4241
3089.9896
3095.4510
3100.0161
3422.8221
3434.0575
3559.2873
3717.6479
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6621
0.0191
-0.8427
1.0719
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.1567
-109.6846
-131.5643
0.3473
22.3821
-4.3112
Report data
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