GENERAL INFO

Title: 000008005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -617.576565536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4860 1.1043 -0.0007 2.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8814 -38.8000 -38.6271 1.7564 0.0015 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -617.576568362 Eh
Zero-point correction 0.121561 Eh
Thermal correction to Energy 0.128349 Eh
Thermal correction to Enthalpy 0.129294 Eh
Thermal correction to Gibbs Free Energy 0.090500 Eh
Sum of electronic and zero-point Energies -617.455007 Eh
Sum of electronic and thermal Energies -617.448219 Eh
Sum of electronic and thermal Enthalpies -617.447275 Eh
Sum of electronic and thermal Free Energies -617.486069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5234 1.0157 0.0002 2.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7356 -38.5733 -38.6272 -0.8715 0.0001 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License