GENERAL INFO

Title: 000033133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22087
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: -1571.22450319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0660 0.0032 0.0826 0.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7693 -159.1963 -164.0184 -0.0422 -0.1622 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1571.22444675 Eh
Zero-point correction 0.444551 Eh
Thermal correction to Energy 0.474008 Eh
Thermal correction to Enthalpy 0.474952 Eh
Thermal correction to Gibbs Free Energy 0.377717 Eh
Sum of electronic and zero-point Energies -1570.779895 Eh
Sum of electronic and thermal Energies -1570.750439 Eh
Sum of electronic and thermal Enthalpies -1570.749495 Eh
Sum of electronic and thermal Free Energies -1570.846730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0191 0.0647 -0.0823 0.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2885 -159.6742 -164.0242 -0.2097 -0.0580 -0.1298

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