GENERAL INFO

Title: 000013397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10059
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: -805.677363256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8802 -1.3858 0.2575 1.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0514 -54.4548 -58.7938 -4.5036 0.9868 1.7860

JOB |

Energies

Energy Value Units
SCF Done: -805.677351439 Eh
Zero-point correction 0.120679 Eh
Thermal correction to Energy 0.129083 Eh
Thermal correction to Enthalpy 0.130027 Eh
Thermal correction to Gibbs Free Energy 0.086520 Eh
Sum of electronic and zero-point Energies -805.556672 Eh
Sum of electronic and thermal Energies -805.548268 Eh
Sum of electronic and thermal Enthalpies -805.547324 Eh
Sum of electronic and thermal Free Energies -805.590832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8263 1.2759 0.6716 1.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7845 -53.5187 -59.2752 -4.0680 -2.1297 -0.0787

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