GENERAL INFO

Title: 000222319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO2
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: -958.141724309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0795 2.6850 0.5359 4.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5909 -76.5041 -77.6318 8.8528 3.2274 1.7263

JOB |

Energies

Energy Value Units
SCF Done: -958.141727246 Eh
Zero-point correction 0.156956 Eh
Thermal correction to Energy 0.168173 Eh
Thermal correction to Enthalpy 0.169117 Eh
Thermal correction to Gibbs Free Energy 0.117053 Eh
Sum of electronic and zero-point Energies -957.984771 Eh
Sum of electronic and thermal Energies -957.973554 Eh
Sum of electronic and thermal Enthalpies -957.972610 Eh
Sum of electronic and thermal Free Energies -958.024674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3059 2.4594 0.0734 4.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1860 -73.4165 -78.5737 -7.3902 0.2073 0.3019

Report data Creative Commons License
This HTML file Creative Commons License