GENERAL INFO

Title: 000184348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -881.796424405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0564 -1.4538 -1.7819 3.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7364 -63.8498 -74.2661 3.8818 8.6536 -0.0624

JOB |

Energies

Energy Value Units
SCF Done: -881.796428453 Eh
Zero-point correction 0.133592 Eh
Thermal correction to Energy 0.142424 Eh
Thermal correction to Enthalpy 0.143368 Eh
Thermal correction to Gibbs Free Energy 0.098465 Eh
Sum of electronic and zero-point Energies -881.662837 Eh
Sum of electronic and thermal Energies -881.654004 Eh
Sum of electronic and thermal Enthalpies -881.653060 Eh
Sum of electronic and thermal Free Energies -881.697963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2037 1.5032 1.5500 3.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8539 -63.4947 -72.9207 -3.4151 -7.6555 -0.0289

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