GENERAL INFO

Title: 000093429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1531.96998284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8026 -0.2770 0.6349 1.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0587 -154.3620 -168.0271 3.2463 -3.8814 0.0815

JOB |

Energies

Energy Value Units
SCF Done: -1531.96999729 Eh
Zero-point correction 0.418832 Eh
Thermal correction to Energy 0.447176 Eh
Thermal correction to Enthalpy 0.448120 Eh
Thermal correction to Gibbs Free Energy 0.356192 Eh
Sum of electronic and zero-point Energies -1531.551165 Eh
Sum of electronic and thermal Energies -1531.522821 Eh
Sum of electronic and thermal Enthalpies -1531.521877 Eh
Sum of electronic and thermal Free Energies -1531.613805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7809 0.3684 0.6154 1.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5352 -155.0493 -167.8760 3.5325 3.9933 -0.6322

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