GENERAL INFO

Title: 000151691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 1 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: -671.616343456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8850 -1.1119 -1.0368 1.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1021 -42.3733 -47.0223 -3.7163 1.9332 1.3144

JOB |

Energies

Energy Value Units
SCF Done: -671.616338239 Eh
Zero-point correction 0.113802 Eh
Thermal correction to Energy 0.121355 Eh
Thermal correction to Enthalpy 0.122299 Eh
Thermal correction to Gibbs Free Energy 0.081458 Eh
Sum of electronic and zero-point Energies -671.502536 Eh
Sum of electronic and thermal Energies -671.494983 Eh
Sum of electronic and thermal Enthalpies -671.494039 Eh
Sum of electronic and thermal Free Energies -671.534880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0541 1.0129 0.9788 1.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6742 -40.8346 -47.2466 3.2600 -2.2007 1.1573

Report data Creative Commons License
This HTML file Creative Commons License