GENERAL INFO

Title: 000083061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 O 2
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: -918.891990214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4968 -1.6597 1.5937 2.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4649 -64.4707 -78.4269 6.0072 5.8049 2.3200

JOB |

Energies

Energy Value Units
SCF Done: -918.891984248 Eh
Zero-point correction 0.128725 Eh
Thermal correction to Energy 0.138481 Eh
Thermal correction to Enthalpy 0.139426 Eh
Thermal correction to Gibbs Free Energy 0.092135 Eh
Sum of electronic and zero-point Energies -918.763259 Eh
Sum of electronic and thermal Energies -918.753503 Eh
Sum of electronic and thermal Enthalpies -918.752559 Eh
Sum of electronic and thermal Free Energies -918.799849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6808 1.4167 -1.6441 2.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1521 -62.2594 -78.4276 -5.6397 -5.8657 2.2524

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