GENERAL INFO

Title: 000287998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10ClN
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: -710.873813431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6351 -0.8097 -0.3328 2.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2182 -48.9411 -50.0829 2.4780 -0.4874 -1.0574

JOB |

Energies

Energy Value Units
SCF Done: -710.873824221 Eh
Zero-point correction 0.141762 Eh
Thermal correction to Energy 0.150903 Eh
Thermal correction to Enthalpy 0.151848 Eh
Thermal correction to Gibbs Free Energy 0.107159 Eh
Sum of electronic and zero-point Energies -710.732062 Eh
Sum of electronic and thermal Energies -710.722921 Eh
Sum of electronic and thermal Enthalpies -710.721977 Eh
Sum of electronic and thermal Free Energies -710.766665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6222 -0.8371 0.3650 2.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3153 -48.8249 -50.1696 -2.5686 -0.0903 0.9973

Report data Creative Commons License
This HTML file Creative Commons License