GENERAL INFO

Title: 000279176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15O4P
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: -1183.48570607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7458 -5.5213 1.1699 7.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6104 -123.5721 -116.6364 -19.0659 6.6727 5.6844

JOB |

Energies

Energy Value Units
SCF Done: -1183.48570043 Eh
Zero-point correction 0.257356 Eh
Thermal correction to Energy 0.276163 Eh
Thermal correction to Enthalpy 0.277108 Eh
Thermal correction to Gibbs Free Energy 0.207718 Eh
Sum of electronic and zero-point Energies -1183.228345 Eh
Sum of electronic and thermal Energies -1183.209537 Eh
Sum of electronic and thermal Enthalpies -1183.208593 Eh
Sum of electronic and thermal Free Energies -1183.277982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1709 5.1555 1.0305 7.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5889 -118.5605 -115.9594 -17.9398 -3.9187 -4.5659

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