GENERAL INFO

Title: 000178364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -996.159658297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3062 -3.0862 2.3700 4.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4306 -78.4178 -87.2421 4.8822 5.8283 -0.1521

JOB |

Energies

Energy Value Units
SCF Done: -996.159658508 Eh
Zero-point correction 0.162658 Eh
Thermal correction to Energy 0.174424 Eh
Thermal correction to Enthalpy 0.175368 Eh
Thermal correction to Gibbs Free Energy 0.125171 Eh
Sum of electronic and zero-point Energies -995.997000 Eh
Sum of electronic and thermal Energies -995.985234 Eh
Sum of electronic and thermal Enthalpies -995.984290 Eh
Sum of electronic and thermal Free Energies -996.034487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0597 2.6731 -2.3363 4.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9151 -74.8603 -87.8879 -4.9200 -5.5830 0.7019

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