GENERAL INFO

Title: 000070117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47362
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: -805.672705147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5223 1.1605 1.7427 3.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5145 -54.5004 -64.0315 6.3402 -5.1085 -2.0794

JOB |

Energies

Energy Value Units
SCF Done: -805.672710545 Eh
Zero-point correction 0.120178 Eh
Thermal correction to Energy 0.127855 Eh
Thermal correction to Enthalpy 0.128799 Eh
Thermal correction to Gibbs Free Energy 0.087346 Eh
Sum of electronic and zero-point Energies -805.552533 Eh
Sum of electronic and thermal Energies -805.544856 Eh
Sum of electronic and thermal Enthalpies -805.543912 Eh
Sum of electronic and thermal Free Energies -805.585364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6961 0.7430 -1.7103 3.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9068 -52.1516 -64.1323 -5.8139 -5.0783 2.4152

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