GENERAL INFO

Title: 000279199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15Cl2N2OP
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: -2139.59258668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4961 0.6829 -8.3986 8.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6293 -145.7023 -164.4735 -3.1863 2.0032 -2.5258

JOB |

Energies

Energy Value Units
SCF Done: -2139.59260645 Eh
Zero-point correction 0.286032 Eh
Thermal correction to Energy 0.308366 Eh
Thermal correction to Enthalpy 0.309310 Eh
Thermal correction to Gibbs Free Energy 0.229617 Eh
Sum of electronic and zero-point Energies -2139.306575 Eh
Sum of electronic and thermal Energies -2139.284241 Eh
Sum of electronic and thermal Enthalpies -2139.283296 Eh
Sum of electronic and thermal Free Energies -2139.362989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0742 6.3046 5.7873 8.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7517 -145.6093 -157.9164 -2.4772 3.2115 -5.2818

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