GENERAL INFO

Title: 000227733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19O4P
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: -1147.79712338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5204 5.4612 0.5778 6.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8610 -120.8658 -120.2828 -1.5089 2.4700 -1.2067

JOB |

Energies

Energy Value Units
SCF Done: -1147.79711551 Eh
Zero-point correction 0.299822 Eh
Thermal correction to Energy 0.318644 Eh
Thermal correction to Enthalpy 0.319589 Eh
Thermal correction to Gibbs Free Energy 0.251511 Eh
Sum of electronic and zero-point Energies -1147.497293 Eh
Sum of electronic and thermal Energies -1147.478471 Eh
Sum of electronic and thermal Enthalpies -1147.477527 Eh
Sum of electronic and thermal Free Energies -1147.545604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6985 5.2604 1.2504 6.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6394 -119.5455 -120.7780 -0.4841 2.9942 -1.5282

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