GENERAL INFO

Title: 000109653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85280
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: -1571.19599799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9168 -0.0025 -0.1199 0.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5793 -165.4640 -167.5988 0.5931 2.0428 -1.5320

JOB |

Energies

Energy Value Units
SCF Done: -1571.19599514 Eh
Zero-point correction 0.448273 Eh
Thermal correction to Energy 0.476250 Eh
Thermal correction to Enthalpy 0.477194 Eh
Thermal correction to Gibbs Free Energy 0.383414 Eh
Sum of electronic and zero-point Energies -1570.747722 Eh
Sum of electronic and thermal Energies -1570.719745 Eh
Sum of electronic and thermal Enthalpies -1570.718801 Eh
Sum of electronic and thermal Free Energies -1570.812581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9153 0.0506 0.1069 0.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6764 -164.7374 -168.3563 -0.0599 -2.1265 -0.2955

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