GENERAL INFO

Title: 000156470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95559
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: -1571.20011092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1526 -0.6688 -0.5254 0.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0889 -164.9204 -173.9792 -4.6013 2.7627 -1.1620

JOB |

Energies

Energy Value Units
SCF Done: -1571.20020384 Eh
Zero-point correction 0.448750 Eh
Thermal correction to Energy 0.478327 Eh
Thermal correction to Enthalpy 0.479271 Eh
Thermal correction to Gibbs Free Energy 0.381988 Eh
Sum of electronic and zero-point Energies -1570.751454 Eh
Sum of electronic and thermal Energies -1570.721877 Eh
Sum of electronic and thermal Enthalpies -1570.720932 Eh
Sum of electronic and thermal Free Energies -1570.818216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0447 0.5976 0.6246 0.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7002 -166.2389 -174.0043 4.3216 -2.2500 0.5249

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