GENERAL INFO

Title: 000026082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -844.933163608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7750 -0.6051 0.8481 1.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8090 -67.7697 -70.1249 1.0462 -0.3464 -0.9915

JOB |

Energies

Energy Value Units
SCF Done: -844.933156731 Eh
Zero-point correction 0.148159 Eh
Thermal correction to Energy 0.157917 Eh
Thermal correction to Enthalpy 0.158861 Eh
Thermal correction to Gibbs Free Energy 0.113030 Eh
Sum of electronic and zero-point Energies -844.784998 Eh
Sum of electronic and thermal Energies -844.775240 Eh
Sum of electronic and thermal Enthalpies -844.774296 Eh
Sum of electronic and thermal Free Energies -844.820127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7925 -0.5503 0.8690 1.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0801 -67.4979 -70.0462 1.2669 -0.5914 -1.3413

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