GENERAL INFO

Title: 000081088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -883.017740291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5640 0.4290 0.1167 5.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2869 -65.8156 -73.3007 -1.5990 0.2046 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -883.017745753 Eh
Zero-point correction 0.152701 Eh
Thermal correction to Energy 0.163223 Eh
Thermal correction to Enthalpy 0.164167 Eh
Thermal correction to Gibbs Free Energy 0.115062 Eh
Sum of electronic and zero-point Energies -882.865045 Eh
Sum of electronic and thermal Energies -882.854523 Eh
Sum of electronic and thermal Enthalpies -882.853579 Eh
Sum of electronic and thermal Free Energies -882.902684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4059 1.3868 0.1202 5.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8616 -67.0021 -73.3008 -3.8193 0.2561 0.0351

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