GENERAL INFO

Title: 000270093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25O5P
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: -1454.89489134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5620 -0.6010 -4.8508 5.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5569 -136.5474 -155.5323 6.5783 12.4117 -2.7299

JOB |

Energies

Energy Value Units
SCF Done: -1454.89482119 Eh
Zero-point correction 0.403820 Eh
Thermal correction to Energy 0.431032 Eh
Thermal correction to Enthalpy 0.431977 Eh
Thermal correction to Gibbs Free Energy 0.342603 Eh
Sum of electronic and zero-point Energies -1454.491001 Eh
Sum of electronic and thermal Energies -1454.463789 Eh
Sum of electronic and thermal Enthalpies -1454.462845 Eh
Sum of electronic and thermal Free Energies -1454.552218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9341 0.2843 5.0374 5.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4393 -134.5595 -160.1231 -1.3141 -11.4268 -0.3993

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