GENERAL INFO

Title: 000231496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9Cl
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: -769.798258821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5899 -0.0066 -0.2789 2.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4819 -54.7368 -63.1630 -0.0467 2.0819 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -769.798255286 Eh
Zero-point correction 0.145816 Eh
Thermal correction to Energy 0.154260 Eh
Thermal correction to Enthalpy 0.155204 Eh
Thermal correction to Gibbs Free Energy 0.110870 Eh
Sum of electronic and zero-point Energies -769.652440 Eh
Sum of electronic and thermal Energies -769.643996 Eh
Sum of electronic and thermal Enthalpies -769.643051 Eh
Sum of electronic and thermal Free Energies -769.687385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5857 -0.0003 -0.3152 2.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3918 -54.7365 -63.1267 0.0006 -2.0861 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License