GENERAL INFO

Title: 000021983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 O 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: -1147.45729825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9427 2.7605 -2.9694 5.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1162 -72.0834 -78.7347 7.6638 -7.2649 -1.3193

JOB |

Energies

Energy Value Units
SCF Done: -1147.45728101 Eh
Zero-point correction 0.132168 Eh
Thermal correction to Energy 0.142743 Eh
Thermal correction to Enthalpy 0.143687 Eh
Thermal correction to Gibbs Free Energy 0.094994 Eh
Sum of electronic and zero-point Energies -1147.325113 Eh
Sum of electronic and thermal Energies -1147.314538 Eh
Sum of electronic and thermal Enthalpies -1147.313594 Eh
Sum of electronic and thermal Free Energies -1147.362287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9946 -1.3385 3.7729 5.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3496 -76.3972 -73.7829 -1.8433 8.5045 -1.4664

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