GENERAL INFO

Title: 000230782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClO
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: -998.360746177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5332 -0.7942 -1.6671 3.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8384 -80.6970 -96.7850 -1.8607 -4.0502 -3.1201

JOB |

Energies

Energy Value Units
SCF Done: -998.360740337 Eh
Zero-point correction 0.194743 Eh
Thermal correction to Energy 0.207036 Eh
Thermal correction to Enthalpy 0.207980 Eh
Thermal correction to Gibbs Free Energy 0.156261 Eh
Sum of electronic and zero-point Energies -998.165997 Eh
Sum of electronic and thermal Energies -998.153704 Eh
Sum of electronic and thermal Enthalpies -998.152760 Eh
Sum of electronic and thermal Free Energies -998.204480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4561 0.9225 1.7156 3.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7223 -80.9394 -96.8406 1.5366 2.9064 -3.6662

Report data Creative Commons License
This HTML file Creative Commons License