GENERAL INFO

Title: 000073910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1338.92439762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1838 5.4247 2.2333 5.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5057 -108.2473 -104.8013 -0.8847 0.6728 -9.1045

JOB |

Energies

Energy Value Units
SCF Done: -1338.92431361 Eh
Zero-point correction 0.184389 Eh
Thermal correction to Energy 0.198141 Eh
Thermal correction to Enthalpy 0.199085 Eh
Thermal correction to Gibbs Free Energy 0.141407 Eh
Sum of electronic and zero-point Energies -1338.739924 Eh
Sum of electronic and thermal Energies -1338.726173 Eh
Sum of electronic and thermal Enthalpies -1338.725228 Eh
Sum of electronic and thermal Free Energies -1338.782907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1331 -5.6783 -1.4792 5.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5316 -111.5730 -97.8629 -0.6135 -1.2024 0.2996

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