GENERAL INFO

Title: 000282617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C31H20Cl3P
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: -2912.73308943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3789 -8.9930 0.0187 11.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.5307 -226.8605 -206.8125 6.6111 -5.5564 1.1826

JOB |

Energies

Energy Value Units
SCF Done: -2912.73315625 Eh
Zero-point correction 0.404477 Eh
Thermal correction to Energy 0.434674 Eh
Thermal correction to Enthalpy 0.435618 Eh
Thermal correction to Gibbs Free Energy 0.340393 Eh
Sum of electronic and zero-point Energies -2912.328679 Eh
Sum of electronic and thermal Energies -2912.298483 Eh
Sum of electronic and thermal Enthalpies -2912.297538 Eh
Sum of electronic and thermal Free Energies -2912.392763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1907 -7.3725 -0.3157 11.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.9422 -227.8552 -206.1910 13.2909 -1.6035 -1.1030

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