GENERAL INFO

Title: 000277681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H19ClNP
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: -1780.45429109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6000 -0.1813 4.3913 7.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3061 -158.9064 -155.1837 -7.2468 12.1035 2.7433

JOB |

Energies

Energy Value Units
SCF Done: -1780.45422777 Eh
Zero-point correction 0.353042 Eh
Thermal correction to Energy 0.376787 Eh
Thermal correction to Enthalpy 0.377731 Eh
Thermal correction to Gibbs Free Energy 0.296307 Eh
Sum of electronic and zero-point Energies -1780.101185 Eh
Sum of electronic and thermal Energies -1780.077441 Eh
Sum of electronic and thermal Enthalpies -1780.076496 Eh
Sum of electronic and thermal Free Energies -1780.157921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3840 0.1887 -2.8904 7.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3215 -157.7668 -151.3666 5.5355 -2.0869 -0.8053

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