GENERAL INFO

Title: 000279156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13O4P
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: -1144.22182690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8202 -1.4036 0.0275 3.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6121 -100.6848 -107.5741 -5.0685 0.2604 -0.2608

JOB |

Energies

Energy Value Units
SCF Done: -1144.22181035 Eh
Zero-point correction 0.230917 Eh
Thermal correction to Energy 0.247947 Eh
Thermal correction to Enthalpy 0.248891 Eh
Thermal correction to Gibbs Free Energy 0.181525 Eh
Sum of electronic and zero-point Energies -1143.990894 Eh
Sum of electronic and thermal Energies -1143.973863 Eh
Sum of electronic and thermal Enthalpies -1143.972919 Eh
Sum of electronic and thermal Free Energies -1144.040285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7271 -1.5765 0.0018 3.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8314 -101.8110 -107.5829 5.7422 0.1554 0.0856

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