GENERAL INFO

Title: 000142696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -926.805094930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8173 -1.9490 -0.0006 2.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4405 -87.6857 -89.8610 1.8904 0.0006 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -926.805105758 Eh
Zero-point correction 0.254831 Eh
Thermal correction to Energy 0.269552 Eh
Thermal correction to Enthalpy 0.270496 Eh
Thermal correction to Gibbs Free Energy 0.211508 Eh
Sum of electronic and zero-point Energies -926.550275 Eh
Sum of electronic and thermal Energies -926.535554 Eh
Sum of electronic and thermal Enthalpies -926.534609 Eh
Sum of electronic and thermal Free Energies -926.593598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8887 -1.9178 -0.0001 2.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4090 -86.6749 -89.8609 -1.8295 0.0001 0.0002

Report data Creative Commons License
This HTML file Creative Commons License