GENERAL INFO

Title: 000070874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Cl 3 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: -2413.24806133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0134 0.0240 1.0012 1.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5304 -166.4482 -151.0961 -0.0095 -0.2373 0.3026

JOB |

Energies

Energy Value Units
SCF Done: -2413.24805543 Eh
Zero-point correction 0.239295 Eh
Thermal correction to Energy 0.259521 Eh
Thermal correction to Enthalpy 0.260465 Eh
Thermal correction to Gibbs Free Energy 0.185825 Eh
Sum of electronic and zero-point Energies -2413.008761 Eh
Sum of electronic and thermal Energies -2412.988534 Eh
Sum of electronic and thermal Enthalpies -2412.987590 Eh
Sum of electronic and thermal Free Energies -2413.062231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.0033 1.0018 1.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5081 -166.4805 -150.8272 -0.0368 0.0219 0.0170

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