GENERAL INFO

Title: 000066180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 P 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: -1263.78785699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1908 -3.8815 -0.3522 3.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4002 -104.0375 -91.6409 -2.1883 3.0591 -3.0876

JOB |

Energies

Energy Value Units
SCF Done: -1263.78785020 Eh
Zero-point correction 0.180489 Eh
Thermal correction to Energy 0.193206 Eh
Thermal correction to Enthalpy 0.194150 Eh
Thermal correction to Gibbs Free Energy 0.138328 Eh
Sum of electronic and zero-point Energies -1263.607361 Eh
Sum of electronic and thermal Energies -1263.594644 Eh
Sum of electronic and thermal Enthalpies -1263.593700 Eh
Sum of electronic and thermal Free Energies -1263.649523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1089 -3.8904 0.2823 3.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2729 -101.5700 -91.5950 1.7055 3.0564 2.7445

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