GENERAL INFO

Title: 000006529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1453.45274705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0767 -0.0401 0.1826 0.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4698 -137.9325 -149.6947 -0.1247 0.1454 0.3073

JOB |

Energies

Energy Value Units
SCF Done: -1453.45266029 Eh
Zero-point correction 0.363202 Eh
Thermal correction to Energy 0.387978 Eh
Thermal correction to Enthalpy 0.388922 Eh
Thermal correction to Gibbs Free Energy 0.299894 Eh
Sum of electronic and zero-point Energies -1453.089458 Eh
Sum of electronic and thermal Energies -1453.064682 Eh
Sum of electronic and thermal Enthalpies -1453.063738 Eh
Sum of electronic and thermal Free Energies -1453.152766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0580 -0.0605 0.1824 0.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8429 -137.5562 -149.7110 0.2268 0.2192 -0.2056

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