GENERAL INFO

Title: 000280842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13O2P
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: -879.767649753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0453 3.7176 1.6528 4.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5439 -90.6396 -85.1387 5.4488 -0.6151 -1.9678

JOB |

Energies

Energy Value Units
SCF Done: -879.767647865 Eh
Zero-point correction 0.208620 Eh
Thermal correction to Energy 0.221165 Eh
Thermal correction to Enthalpy 0.222109 Eh
Thermal correction to Gibbs Free Energy 0.168155 Eh
Sum of electronic and zero-point Energies -879.559028 Eh
Sum of electronic and thermal Energies -879.546483 Eh
Sum of electronic and thermal Enthalpies -879.545539 Eh
Sum of electronic and thermal Free Energies -879.599493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1388 -3.6615 1.6595 4.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4410 -90.1799 -85.3179 4.4220 1.4903 2.2467

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