GENERAL INFO

Title: 000202704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 2 O 2 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: -1873.43962098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0269 1.3889 1.7402 2.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9700 -130.9226 -108.7640 4.1247 -1.1139 -2.2725

JOB |

Energies

Energy Value Units
SCF Done: -1873.43961729 Eh
Zero-point correction 0.177209 Eh
Thermal correction to Energy 0.193520 Eh
Thermal correction to Enthalpy 0.194464 Eh
Thermal correction to Gibbs Free Energy 0.130770 Eh
Sum of electronic and zero-point Energies -1873.262408 Eh
Sum of electronic and thermal Energies -1873.246097 Eh
Sum of electronic and thermal Enthalpies -1873.245153 Eh
Sum of electronic and thermal Free Energies -1873.308847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0608 -1.3637 1.7399 2.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0326 -131.1799 -108.8019 4.3521 1.2971 2.6623

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