GENERAL INFO

Title: 000074234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42435
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: -918.914205560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0210 -1.3247 2.0167 2.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1720 -66.9034 -72.9207 7.3447 8.3048 0.5862

JOB |

Energies

Energy Value Units
SCF Done: -918.914212278 Eh
Zero-point correction 0.131149 Eh
Thermal correction to Energy 0.141146 Eh
Thermal correction to Enthalpy 0.142090 Eh
Thermal correction to Gibbs Free Energy 0.093842 Eh
Sum of electronic and zero-point Energies -918.783064 Eh
Sum of electronic and thermal Energies -918.773067 Eh
Sum of electronic and thermal Enthalpies -918.772123 Eh
Sum of electronic and thermal Free Energies -918.820370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1490 -1.3059 2.0236 2.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8431 -67.1011 -71.5973 7.9841 7.3202 0.8020

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