GENERAL INFO

Title: 000066059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39683
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: -211.040335661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7546 0.0006 1.2283 1.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6348 -27.4246 -31.4966 -0.0034 -3.1124 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -211.040339228 Eh
Zero-point correction 0.102527 Eh
Thermal correction to Energy 0.106581 Eh
Thermal correction to Enthalpy 0.107525 Eh
Thermal correction to Gibbs Free Energy 0.075779 Eh
Sum of electronic and zero-point Energies -210.937812 Eh
Sum of electronic and thermal Energies -210.933759 Eh
Sum of electronic and thermal Enthalpies -210.932814 Eh
Sum of electronic and thermal Free Energies -210.964560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6882 -1.2667 1.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4247 -31.2559 -31.9055 0.0000 0.0000 3.0793

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