GENERAL INFO

Title: 000095743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109268
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: -882.989600721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4578 0.0954 -1.1111 2.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2449 -72.5589 -74.3894 4.2381 -5.0414 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -882.989554761 Eh
Zero-point correction 0.153400 Eh
Thermal correction to Energy 0.163995 Eh
Thermal correction to Enthalpy 0.164940 Eh
Thermal correction to Gibbs Free Energy 0.115580 Eh
Sum of electronic and zero-point Energies -882.836155 Eh
Sum of electronic and thermal Energies -882.825559 Eh
Sum of electronic and thermal Enthalpies -882.824615 Eh
Sum of electronic and thermal Free Energies -882.873975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3903 0.9459 0.8223 2.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2414 -74.3337 -73.9378 -6.5213 -0.5609 -1.6543

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