GENERAL INFO

Title: 000006527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3578
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: -1453.45730103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0256 1.4476 1.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7994 -145.6853 -151.6885 -0.1384 0.0775 -0.0584

JOB |

Energies

Energy Value Units
SCF Done: -1453.45731284 Eh
Zero-point correction 0.364240 Eh
Thermal correction to Energy 0.390121 Eh
Thermal correction to Enthalpy 0.391065 Eh
Thermal correction to Gibbs Free Energy 0.303188 Eh
Sum of electronic and zero-point Energies -1453.093072 Eh
Sum of electronic and thermal Energies -1453.067192 Eh
Sum of electronic and thermal Enthalpies -1453.066248 Eh
Sum of electronic and thermal Free Energies -1453.154125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0287 0.0030 1.4478 1.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6212 -145.8675 -151.5884 0.0834 -0.0617 -0.0393

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