GENERAL INFO

Title: 000262727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClO2
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: -880.788717318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1469 2.3621 -0.9685 2.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8277 -64.8096 -69.0656 2.0693 2.7897 3.0416

JOB |

Energies

Energy Value Units
SCF Done: -880.788715660 Eh
Zero-point correction 0.122795 Eh
Thermal correction to Energy 0.132866 Eh
Thermal correction to Enthalpy 0.133810 Eh
Thermal correction to Gibbs Free Energy 0.085691 Eh
Sum of electronic and zero-point Energies -880.665921 Eh
Sum of electronic and thermal Energies -880.655850 Eh
Sum of electronic and thermal Enthalpies -880.654906 Eh
Sum of electronic and thermal Free Energies -880.703025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4064 2.0270 -1.3212 2.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5757 -62.2249 -69.7620 3.5789 2.5560 2.3969

Report data Creative Commons License
This HTML file Creative Commons License