GENERAL INFO

Title: 000138389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -212.227793833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2317 -0.0001 1.1759 1.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6696 -31.1829 -33.5577 0.0000 -0.8057 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -212.227786495 Eh
Zero-point correction 0.124586 Eh
Thermal correction to Energy 0.130072 Eh
Thermal correction to Enthalpy 0.131017 Eh
Thermal correction to Gibbs Free Energy 0.096413 Eh
Sum of electronic and zero-point Energies -212.103201 Eh
Sum of electronic and thermal Energies -212.097714 Eh
Sum of electronic and thermal Enthalpies -212.096770 Eh
Sum of electronic and thermal Free Energies -212.131373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1890 0.0000 1.1836 1.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6048 -31.1830 -33.7851 0.0000 -0.6802 0.0000

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