GENERAL INFO

Title: 000150783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99723
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: -211.032421496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2045 -0.0004 -0.6366 4.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3931 -29.9040 -30.1838 -0.0014 -0.6907 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -211.032419020 Eh
Zero-point correction 0.100237 Eh
Thermal correction to Energy 0.106344 Eh
Thermal correction to Enthalpy 0.107288 Eh
Thermal correction to Gibbs Free Energy 0.071444 Eh
Sum of electronic and zero-point Energies -210.932182 Eh
Sum of electronic and thermal Energies -210.926075 Eh
Sum of electronic and thermal Enthalpies -210.925131 Eh
Sum of electronic and thermal Free Energies -210.960975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1837 0.0003 -0.7618 4.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9594 -29.9040 -30.2317 0.0001 -1.1073 -0.0001

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