GENERAL INFO

Title: /NHEt2/NHEt2_C1_6 NHEt2_C1_6f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322375
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H11N
Calculation type: Single point Minimum
Method(s): RMP2-FC
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -212.312343426 Eh
Zero-point correction 0.153269 Eh
Thermal correction to Energy 0.159865 Eh
Thermal correction to Enthalpy 0.160809 Eh
Thermal correction to Gibbs Free Energy 0.123440 Eh
Sum of electronic and zero-point Energies -212.858918 Eh
Sum of electronic and thermal Energies -212.852322 Eh
Sum of electronic and thermal Enthalpies -212.851378 Eh
Sum of electronic and thermal Free Energies -212.888748 Eh

alpha-alpha T2 = 0.2799701449e-01 E2 = -0.8352720182e-01
alpha-beta T2 = 0.1744081673e+00 E2 = -0.5327894789e+00
beta-beta T2 = 0.2799701449e-01 E2 = -0.8352720182e-01
ANorm 0.1568695124e+01
E2 -0.6998438826e+00
EUMP2 -0.21301218730858e+03
Energy Value Units
H3CC 1.09601482 Eh
H4CC 1.09405385 Eh
H3ACC 110.22728864 Eh
H3BCC 112.02064228 Eh
H3CCC 110.75289354 Eh
H4ACC 110.16197076 Eh
H4BCC 109.96549833 Eh
H4CCC 111.9502082 Eh
H3ACCN 184.50391351 Eh
H3BCCN 64.67798513 Eh
H3CCCN -56.03988899 Eh
H4ACCN -172.22452216 Eh
H4BCCN -52.34211902 Eh
H4CCCN 68.24962525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5717 -0.4033 0.9334 1.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8371 -35.0290 -35.2138 1.2015 -1.0997 2.3735

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