GENERAL INFO

Title: 000093426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 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: -1610.48474451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2679 0.0157 0.6879 0.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9557 -172.4220 -182.2348 -1.4569 -1.2147 0.6519

JOB |

Energies

Energy Value Units
SCF Done: -1610.48461502 Eh
Zero-point correction 0.473340 Eh
Thermal correction to Energy 0.505936 Eh
Thermal correction to Enthalpy 0.506880 Eh
Thermal correction to Gibbs Free Energy 0.406091 Eh
Sum of electronic and zero-point Energies -1610.011275 Eh
Sum of electronic and thermal Energies -1609.978679 Eh
Sum of electronic and thermal Enthalpies -1609.977735 Eh
Sum of electronic and thermal Free Energies -1610.078524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2880 -0.0197 0.6794 0.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6807 -172.6617 -182.2714 -0.7686 -0.7709 0.6345

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