GENERAL INFO

Title: 000029402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22635
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: -1571.22701262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1393 0.0105 0.1067 0.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5514 -163.6410 -167.7494 0.7886 -0.7437 0.1312

JOB |

Energies

Energy Value Units
SCF Done: -1571.22684439 Eh
Zero-point correction 0.444900 Eh
Thermal correction to Energy 0.475758 Eh
Thermal correction to Enthalpy 0.476702 Eh
Thermal correction to Gibbs Free Energy 0.375760 Eh
Sum of electronic and zero-point Energies -1570.781944 Eh
Sum of electronic and thermal Energies -1570.751086 Eh
Sum of electronic and thermal Enthalpies -1570.750142 Eh
Sum of electronic and thermal Free Energies -1570.851084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1247 0.0563 -0.1100 0.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8600 -164.2905 -167.7958 -0.3334 0.4826 0.4213

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