GENERAL INFO

Title: 000270094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13O3P
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: -1069.10054830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7696 0.3440 -0.6234 1.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4705 -93.2474 -112.8817 -1.1158 6.0807 -2.7448

JOB |

Energies

Energy Value Units
SCF Done: -1069.10055636 Eh
Zero-point correction 0.227770 Eh
Thermal correction to Energy 0.244120 Eh
Thermal correction to Enthalpy 0.245065 Eh
Thermal correction to Gibbs Free Energy 0.182926 Eh
Sum of electronic and zero-point Energies -1068.872786 Eh
Sum of electronic and thermal Energies -1068.856436 Eh
Sum of electronic and thermal Enthalpies -1068.855492 Eh
Sum of electronic and thermal Free Energies -1068.917630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4245 0.7415 -0.6076 1.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5539 -94.5487 -113.5160 -1.4855 5.2340 2.1283

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