GENERAL INFO

Title: 000272365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19OP
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: -1188.75472367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0237 2.6676 -3.0441 4.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1711 -128.9971 -128.3796 -0.0186 0.0202 0.2220

JOB |

Energies

Energy Value Units
SCF Done: -1188.75473053 Eh
Zero-point correction 0.327939 Eh
Thermal correction to Energy 0.347864 Eh
Thermal correction to Enthalpy 0.348808 Eh
Thermal correction to Gibbs Free Energy 0.276149 Eh
Sum of electronic and zero-point Energies -1188.426791 Eh
Sum of electronic and thermal Energies -1188.406866 Eh
Sum of electronic and thermal Enthalpies -1188.405922 Eh
Sum of electronic and thermal Free Energies -1188.478582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 2.7142 -3.0028 4.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1713 -128.6639 -128.5191 -0.0224 -0.0037 0.0910

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