GENERAL INFO

Title: 000101107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 O 2
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: -920.066947394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4629 0.0471 2.6735 4.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4298 -64.9125 -74.9331 -5.6202 -9.7929 0.6972

JOB |

Energies

Energy Value Units
SCF Done: -920.066943233 Eh
Zero-point correction 0.152667 Eh
Thermal correction to Energy 0.163544 Eh
Thermal correction to Enthalpy 0.164488 Eh
Thermal correction to Gibbs Free Energy 0.114673 Eh
Sum of electronic and zero-point Energies -919.914277 Eh
Sum of electronic and thermal Energies -919.903399 Eh
Sum of electronic and thermal Enthalpies -919.902455 Eh
Sum of electronic and thermal Free Energies -919.952270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4950 -1.4145 -2.2195 4.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7857 -66.1898 -73.3976 9.9893 6.3867 -3.9308

Report data Creative Commons License
This HTML file Creative Commons License