GENERAL INFO

Title: 000185381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -1950.70167638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6197 -2.7582 -2.5629 5.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4325 -123.0340 -130.0627 -10.9161 -3.2460 3.2156

JOB |

Energies

Energy Value Units
SCF Done: -1950.70164800 Eh
Zero-point correction 0.210589 Eh
Thermal correction to Energy 0.229166 Eh
Thermal correction to Enthalpy 0.230110 Eh
Thermal correction to Gibbs Free Energy 0.158063 Eh
Sum of electronic and zero-point Energies -1950.491059 Eh
Sum of electronic and thermal Energies -1950.472482 Eh
Sum of electronic and thermal Enthalpies -1950.471538 Eh
Sum of electronic and thermal Free Energies -1950.543585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7818 2.0673 2.9513 5.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2111 -117.7753 -131.2003 -8.3417 1.6920 -1.5008

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