GENERAL INFO

Title: 000008460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 O 4 P 1
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: -1571.22850975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0771 0.0418 0.5643 0.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8069 -164.4265 -176.0289 -0.2320 -0.2649 -0.1010

JOB |

Energies

Energy Value Units
SCF Done: -1571.22826294 Eh
Zero-point correction 0.446287 Eh
Thermal correction to Energy 0.476070 Eh
Thermal correction to Enthalpy 0.477014 Eh
Thermal correction to Gibbs Free Energy 0.384087 Eh
Sum of electronic and zero-point Energies -1570.781976 Eh
Sum of electronic and thermal Energies -1570.752193 Eh
Sum of electronic and thermal Enthalpies -1570.751249 Eh
Sum of electronic and thermal Free Energies -1570.844176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0197 0.0822 0.5645 0.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3800 -164.8564 -176.0360 -0.1794 -0.1084 -0.1312

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