GENERAL INFO

Title: 000042465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -994.975398473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9824 0.5298 0.4665 2.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2336 -74.1047 -83.5035 6.4732 1.7013 -1.3447

JOB |

Energies

Energy Value Units
SCF Done: -994.975401185 Eh
Zero-point correction 0.141855 Eh
Thermal correction to Energy 0.152733 Eh
Thermal correction to Enthalpy 0.153677 Eh
Thermal correction to Gibbs Free Energy 0.104346 Eh
Sum of electronic and zero-point Energies -994.833546 Eh
Sum of electronic and thermal Energies -994.822668 Eh
Sum of electronic and thermal Enthalpies -994.821724 Eh
Sum of electronic and thermal Free Energies -994.871055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0308 -0.3667 0.4104 2.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6294 -73.3438 -83.3667 4.1564 -1.3472 1.3925

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