GENERAL INFO

Title: 000260859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19OP
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: -1302.93016635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9867 2.1061 -3.0686 4.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2121 -143.4804 -147.6791 -7.0096 -9.9653 -0.8799

JOB |

Energies

Energy Value Units
SCF Done: -1302.93005350 Eh
Zero-point correction 0.346512 Eh
Thermal correction to Energy 0.365859 Eh
Thermal correction to Enthalpy 0.366803 Eh
Thermal correction to Gibbs Free Energy 0.298517 Eh
Sum of electronic and zero-point Energies -1302.583542 Eh
Sum of electronic and thermal Energies -1302.564194 Eh
Sum of electronic and thermal Enthalpies -1302.563250 Eh
Sum of electronic and thermal Free Energies -1302.631537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7290 2.4270 2.9869 4.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7847 -145.3079 -148.3241 5.2892 -8.9027 2.8323

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