GENERAL INFO

Title: 000094395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61776
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: -211.050157313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8561 1.1473 0.0030 1.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6905 -26.2744 -33.4037 0.4792 -0.0008 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -211.050183500 Eh
Zero-point correction 0.102241 Eh
Thermal correction to Energy 0.106789 Eh
Thermal correction to Enthalpy 0.107734 Eh
Thermal correction to Gibbs Free Energy 0.074792 Eh
Sum of electronic and zero-point Energies -210.947942 Eh
Sum of electronic and thermal Energies -210.943394 Eh
Sum of electronic and thermal Enthalpies -210.942450 Eh
Sum of electronic and thermal Free Energies -210.975392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1803 -1.4198 -0.0030 1.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.7073 -27.3657 -33.4037 -1.3404 -0.0033 0.0070

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