GENERAL INFO

Title: 000177164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -958.157593556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9287 -1.5863 -1.3120 2.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2160 -73.1425 -83.4855 7.4413 -4.5803 1.8585

JOB |

Energies

Energy Value Units
SCF Done: -958.157611711 Eh
Zero-point correction 0.158365 Eh
Thermal correction to Energy 0.169895 Eh
Thermal correction to Enthalpy 0.170839 Eh
Thermal correction to Gibbs Free Energy 0.117669 Eh
Sum of electronic and zero-point Energies -957.999246 Eh
Sum of electronic and thermal Energies -957.987717 Eh
Sum of electronic and thermal Enthalpies -957.986773 Eh
Sum of electronic and thermal Free Energies -958.039943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0738 1.4647 -1.3425 2.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1719 -71.1814 -83.4584 6.5186 4.9417 -1.7980

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