GENERAL INFO

Title: 000179156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 O 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: -805.639323686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1542 -0.6308 -1.8344 4.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7303 -55.9525 -56.9054 -0.2460 -2.0500 0.5866

JOB |

Energies

Energy Value Units
SCF Done: -805.639300544 Eh
Zero-point correction 0.119980 Eh
Thermal correction to Energy 0.128001 Eh
Thermal correction to Enthalpy 0.128946 Eh
Thermal correction to Gibbs Free Energy 0.086334 Eh
Sum of electronic and zero-point Energies -805.519321 Eh
Sum of electronic and thermal Energies -805.511299 Eh
Sum of electronic and thermal Enthalpies -805.510355 Eh
Sum of electronic and thermal Free Energies -805.552966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8620 -2.3855 -0.6431 4.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5675 -58.0768 -55.7538 2.8057 -0.5066 0.6011

Report data Creative Commons License
This HTML file Creative Commons License