GENERAL INFO

Title: 000287004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18ClOP
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: -1686.15547536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9279 -0.0194 -5.0118 7.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9235 -139.8040 -159.7274 1.4624 -7.7095 -5.5328

JOB |

Energies

Energy Value Units
SCF Done: -1686.15552742 Eh
Zero-point correction 0.323035 Eh
Thermal correction to Energy 0.345413 Eh
Thermal correction to Enthalpy 0.346357 Eh
Thermal correction to Gibbs Free Energy 0.268100 Eh
Sum of electronic and zero-point Energies -1685.832492 Eh
Sum of electronic and thermal Energies -1685.810115 Eh
Sum of electronic and thermal Enthalpies -1685.809170 Eh
Sum of electronic and thermal Free Energies -1685.887428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7030 1.5485 1.4409 7.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7789 -143.6669 -138.5756 4.2886 -2.8106 -2.7598

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