GENERAL INFO

Title: 000195023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 O 3 P 1
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: -1069.09045308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1239 -0.8291 -0.7425 1.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2962 -100.0488 -107.6671 -1.7561 2.7255 -2.4620

JOB |

Energies

Energy Value Units
SCF Done: -1069.09042957 Eh
Zero-point correction 0.227299 Eh
Thermal correction to Energy 0.243084 Eh
Thermal correction to Enthalpy 0.244029 Eh
Thermal correction to Gibbs Free Energy 0.182643 Eh
Sum of electronic and zero-point Energies -1068.863131 Eh
Sum of electronic and thermal Energies -1068.847345 Eh
Sum of electronic and thermal Enthalpies -1068.846401 Eh
Sum of electronic and thermal Free Energies -1068.907787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0942 -0.7506 -0.8257 1.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8594 -99.4627 -108.2883 -1.5611 2.0992 -1.1032

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