GENERAL INFO

Title: 000044250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 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: -615.090965711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6806 -0.1957 0.0027 1.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1821 -36.9341 -37.0572 -1.2124 -0.0014 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -615.090965135 Eh
Zero-point correction 0.075046 Eh
Thermal correction to Energy 0.081248 Eh
Thermal correction to Enthalpy 0.082193 Eh
Thermal correction to Gibbs Free Energy 0.044994 Eh
Sum of electronic and zero-point Energies -615.015919 Eh
Sum of electronic and thermal Energies -615.009717 Eh
Sum of electronic and thermal Enthalpies -615.008773 Eh
Sum of electronic and thermal Free Energies -615.045971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6832 -0.1715 0.0031 1.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6588 -36.9449 -37.0572 -1.3483 0.0009 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License