GENERAL INFO

Title: 000061529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -997.159014417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0674 1.0487 0.0000 1.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3485 -84.4743 -85.2950 2.6354 -0.0004 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -997.159008156 Eh
Zero-point correction 0.171776 Eh
Thermal correction to Energy 0.182611 Eh
Thermal correction to Enthalpy 0.183555 Eh
Thermal correction to Gibbs Free Energy 0.134514 Eh
Sum of electronic and zero-point Energies -996.987232 Eh
Sum of electronic and thermal Energies -996.976397 Eh
Sum of electronic and thermal Enthalpies -996.975453 Eh
Sum of electronic and thermal Free Energies -997.024495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0343 1.0507 -0.0007 1.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8722 -83.5999 -85.2960 2.5881 -0.0032 0.0084

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