GENERAL INFO

Title: 000077467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48177
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: -1571.20979317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1219 -0.0108 1.4672 1.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8407 -166.1134 -171.2626 0.5654 -0.7603 -0.0923

JOB |

Energies

Energy Value Units
SCF Done: -1571.20970146 Eh
Zero-point correction 0.448984 Eh
Thermal correction to Energy 0.477769 Eh
Thermal correction to Enthalpy 0.478713 Eh
Thermal correction to Gibbs Free Energy 0.385320 Eh
Sum of electronic and zero-point Energies -1570.760718 Eh
Sum of electronic and thermal Energies -1570.731932 Eh
Sum of electronic and thermal Enthalpies -1570.730988 Eh
Sum of electronic and thermal Free Energies -1570.824381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0684 0.0392 1.4700 1.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3837 -166.5352 -170.6355 0.1213 0.5689 -0.2110

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