GENERAL INFO

Title: 000164512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 O 3 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: -1572.15611022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1746 -2.5661 0.2976 2.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6457 -164.3982 -185.0988 -10.4532 3.4235 -5.1086

JOB |

Energies

Energy Value Units
SCF Done: -1572.15601895 Eh
Zero-point correction 0.452397 Eh
Thermal correction to Energy 0.484289 Eh
Thermal correction to Enthalpy 0.485233 Eh
Thermal correction to Gibbs Free Energy 0.386128 Eh
Sum of electronic and zero-point Energies -1571.703622 Eh
Sum of electronic and thermal Energies -1571.671730 Eh
Sum of electronic and thermal Enthalpies -1571.670786 Eh
Sum of electronic and thermal Free Energies -1571.769891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2104 2.8152 0.2853 2.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8233 -169.4489 -186.0969 8.2372 -2.4231 0.0567

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