GENERAL INFO

Title: 000090227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57618
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: -1492.71370873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2592 -0.1247 0.6163 0.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7149 -147.2846 -160.6288 -1.9869 -2.3868 -2.0313

JOB |

Energies

Energy Value Units
SCF Done: -1492.71358263 Eh
Zero-point correction 0.391757 Eh
Thermal correction to Energy 0.418223 Eh
Thermal correction to Enthalpy 0.419167 Eh
Thermal correction to Gibbs Free Energy 0.331995 Eh
Sum of electronic and zero-point Energies -1492.321826 Eh
Sum of electronic and thermal Energies -1492.295360 Eh
Sum of electronic and thermal Enthalpies -1492.294416 Eh
Sum of electronic and thermal Free Energies -1492.381587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2449 0.1937 0.6027 0.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4654 -155.7595 -160.4095 -2.4091 0.4673 -3.1922

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