GENERAL INFO

Title: 000075065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 O 3
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: -955.962166218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2093 -3.8727 -1.2070 4.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9899 -72.9861 -70.7879 -2.0225 -8.9761 -0.5825

JOB |

Energies

Energy Value Units
SCF Done: -955.962180207 Eh
Zero-point correction 0.127981 Eh
Thermal correction to Energy 0.139101 Eh
Thermal correction to Enthalpy 0.140045 Eh
Thermal correction to Gibbs Free Energy 0.089004 Eh
Sum of electronic and zero-point Energies -955.834199 Eh
Sum of electronic and thermal Energies -955.823079 Eh
Sum of electronic and thermal Enthalpies -955.822135 Eh
Sum of electronic and thermal Free Energies -955.873176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5069 3.8774 0.7822 4.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1567 -71.7487 -69.8075 2.1555 8.7840 0.7546

Report data Creative Commons License
This HTML file Creative Commons License