GENERAL INFO

Title: 000006559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 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: -211.064322154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0840 0.0053 0.6437 4.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2981 -29.8671 -30.0276 0.0200 0.4861 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -211.064321017 Eh
Zero-point correction 0.100470 Eh
Thermal correction to Energy 0.106531 Eh
Thermal correction to Enthalpy 0.107475 Eh
Thermal correction to Gibbs Free Energy 0.071623 Eh
Sum of electronic and zero-point Energies -210.963851 Eh
Sum of electronic and thermal Energies -210.957790 Eh
Sum of electronic and thermal Enthalpies -210.956846 Eh
Sum of electronic and thermal Free Energies -210.992698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0717 0.0070 -0.7176 4.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7037 -29.8671 -30.0338 0.0108 -0.7212 0.0008

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