GENERAL INFO

Title: 000254683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17ClNO3P
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: -1814.47103334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 2.7737 3.1438 4.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9408 -156.1834 -159.0423 -0.0054 0.0046 1.0533

JOB |

Energies

Energy Value Units
SCF Done: -1814.47100631 Eh
Zero-point correction 0.313528 Eh
Thermal correction to Energy 0.337344 Eh
Thermal correction to Enthalpy 0.338288 Eh
Thermal correction to Gibbs Free Energy 0.253822 Eh
Sum of electronic and zero-point Energies -1814.157478 Eh
Sum of electronic and thermal Energies -1814.133662 Eh
Sum of electronic and thermal Enthalpies -1814.132718 Eh
Sum of electronic and thermal Free Energies -1814.217185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 2.3184 3.4941 4.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9418 -157.1687 -158.4713 -0.0005 0.0015 0.9933

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