GENERAL INFO

Title: 000014856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -805.689100318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7528 -1.0028 -0.0088 1.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0336 -47.4670 -62.9548 2.2281 -0.0697 0.0892

JOB |

Energies

Energy Value Units
SCF Done: -805.689114622 Eh
Zero-point correction 0.119787 Eh
Thermal correction to Energy 0.128416 Eh
Thermal correction to Enthalpy 0.129360 Eh
Thermal correction to Gibbs Free Energy 0.086253 Eh
Sum of electronic and zero-point Energies -805.569327 Eh
Sum of electronic and thermal Energies -805.560699 Eh
Sum of electronic and thermal Enthalpies -805.559755 Eh
Sum of electronic and thermal Free Energies -805.602861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6761 -1.0560 -0.0087 1.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7932 -47.4681 -62.9538 -1.1175 -0.0314 0.0245

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