GENERAL INFO

Title: 000260223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13O3P
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: -1031.05634104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2124 0.3823 -0.3490 1.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3494 -92.5262 -105.0579 -4.4991 6.1319 3.9207

JOB |

Energies

Energy Value Units
SCF Done: -1031.05633454 Eh
Zero-point correction 0.222020 Eh
Thermal correction to Energy 0.237864 Eh
Thermal correction to Enthalpy 0.238808 Eh
Thermal correction to Gibbs Free Energy 0.178034 Eh
Sum of electronic and zero-point Energies -1030.834315 Eh
Sum of electronic and thermal Energies -1030.818471 Eh
Sum of electronic and thermal Enthalpies -1030.817527 Eh
Sum of electronic and thermal Free Energies -1030.878301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1726 -0.4878 -0.3546 1.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6064 -93.3728 -105.1328 -4.5377 -5.6167 -4.3945

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