GENERAL INFO

Title: 000008008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5641
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: -211.063913759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1008 1.0709 -0.0214 4.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9082 -30.0685 -30.0971 1.8376 -0.0682 0.0115

JOB |

Energies

Energy Value Units
SCF Done: -211.063912303 Eh
Zero-point correction 0.100713 Eh
Thermal correction to Energy 0.106786 Eh
Thermal correction to Enthalpy 0.107730 Eh
Thermal correction to Gibbs Free Energy 0.071528 Eh
Sum of electronic and zero-point Energies -210.963199 Eh
Sum of electronic and thermal Energies -210.957126 Eh
Sum of electronic and thermal Enthalpies -210.956182 Eh
Sum of electronic and thermal Free Energies -210.992384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0919 1.1045 0.0032 4.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6413 -30.1309 -30.0967 2.2226 0.0055 0.0005

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