GENERAL INFO

Title: 000070425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 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: -1492.69185500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7984 -0.1365 -0.4086 0.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3767 -152.4367 -155.7183 -0.9954 0.1313 0.4772

JOB |

Energies

Energy Value Units
SCF Done: -1492.69187462 Eh
Zero-point correction 0.392875 Eh
Thermal correction to Energy 0.418379 Eh
Thermal correction to Enthalpy 0.419323 Eh
Thermal correction to Gibbs Free Energy 0.333146 Eh
Sum of electronic and zero-point Energies -1492.299000 Eh
Sum of electronic and thermal Energies -1492.273496 Eh
Sum of electronic and thermal Enthalpies -1492.272551 Eh
Sum of electronic and thermal Free Energies -1492.358728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7995 0.1551 -0.3999 0.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4514 -152.4176 -155.7838 -0.8740 -0.2027 -0.2072

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