GENERAL INFO

Title: 000271324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20ClOP
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: -1877.61264970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9786 -0.0334 -6.4348 9.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2973 -159.0583 -197.9963 3.8608 -10.9271 -4.0307

JOB |

Energies

Energy Value Units
SCF Done: -1877.61257838 Eh
Zero-point correction 0.374100 Eh
Thermal correction to Energy 0.399882 Eh
Thermal correction to Enthalpy 0.400826 Eh
Thermal correction to Gibbs Free Energy 0.314292 Eh
Sum of electronic and zero-point Energies -1877.238479 Eh
Sum of electronic and thermal Energies -1877.212696 Eh
Sum of electronic and thermal Enthalpies -1877.211752 Eh
Sum of electronic and thermal Free Energies -1877.298287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2214 2.2899 6.7943 9.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4133 -159.4086 -198.2830 1.8341 6.3094 -8.8602

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