GENERAL INFO

Title: 000181475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 O 6 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: -1603.68860015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1192 0.5889 -0.2643 0.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4061 -153.7532 -162.7586 -1.9451 -3.4663 1.5109

JOB |

Energies

Energy Value Units
SCF Done: -1603.68845217 Eh
Zero-point correction 0.371575 Eh
Thermal correction to Energy 0.399911 Eh
Thermal correction to Enthalpy 0.400855 Eh
Thermal correction to Gibbs Free Energy 0.307504 Eh
Sum of electronic and zero-point Energies -1603.316877 Eh
Sum of electronic and thermal Energies -1603.288541 Eh
Sum of electronic and thermal Enthalpies -1603.287597 Eh
Sum of electronic and thermal Free Energies -1603.380948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1819 0.5230 0.3538 0.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7013 -161.6094 -164.5581 6.9874 -2.1247 3.3862

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