GENERAL INFO

Title: 000279180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9O4P
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: -951.567143917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0626 3.9499 -0.0005 4.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5422 -85.3547 -83.0292 -2.2207 0.0009 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -951.567146095 Eh
Zero-point correction 0.156278 Eh
Thermal correction to Energy 0.169596 Eh
Thermal correction to Enthalpy 0.170540 Eh
Thermal correction to Gibbs Free Energy 0.115019 Eh
Sum of electronic and zero-point Energies -951.410868 Eh
Sum of electronic and thermal Energies -951.397550 Eh
Sum of electronic and thermal Enthalpies -951.396606 Eh
Sum of electronic and thermal Free Energies -951.452127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0447 -3.9546 -0.0005 4.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2260 -85.7876 -83.0292 -3.5767 -0.0011 -0.0004

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