GENERAL INFO

Title: 000146706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 1 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: -1644.77870971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1856 -1.9660 -3.6354 5.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6420 -132.0271 -135.0393 -8.5149 0.2394 -4.9111

JOB |

Energies

Energy Value Units
SCF Done: -1644.77865829 Eh
Zero-point correction 0.266412 Eh
Thermal correction to Energy 0.285240 Eh
Thermal correction to Enthalpy 0.286184 Eh
Thermal correction to Gibbs Free Energy 0.216344 Eh
Sum of electronic and zero-point Energies -1644.512246 Eh
Sum of electronic and thermal Energies -1644.493419 Eh
Sum of electronic and thermal Enthalpies -1644.492474 Eh
Sum of electronic and thermal Free Energies -1644.562315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1912 2.1982 -3.4941 5.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4829 -132.4315 -133.7152 -7.3666 -2.0767 4.9587

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