GENERAL INFO

Title: 000026055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -1452.23168648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1901 -1.3513 -1.6415 2.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5164 -150.4114 -156.4033 4.8796 2.9102 -9.8273

JOB |

Energies

Energy Value Units
SCF Done: -1452.23170742 Eh
Zero-point correction 0.345856 Eh
Thermal correction to Energy 0.369123 Eh
Thermal correction to Enthalpy 0.370067 Eh
Thermal correction to Gibbs Free Energy 0.289832 Eh
Sum of electronic and zero-point Energies -1451.885852 Eh
Sum of electronic and thermal Energies -1451.862584 Eh
Sum of electronic and thermal Enthalpies -1451.861640 Eh
Sum of electronic and thermal Free Energies -1451.941875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2182 1.3300 -1.6385 2.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4594 -149.7672 -156.7452 4.6493 -3.5389 9.3125

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