GENERAL INFO

Title: 000087757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1032.12822896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6809 0.3458 -2.2437 2.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7956 -89.8161 -106.0110 6.5756 -2.6649 2.1614

JOB |

Energies

Energy Value Units
SCF Done: -1032.12822589 Eh
Zero-point correction 0.241031 Eh
Thermal correction to Energy 0.259287 Eh
Thermal correction to Enthalpy 0.260231 Eh
Thermal correction to Gibbs Free Energy 0.189908 Eh
Sum of electronic and zero-point Energies -1031.887195 Eh
Sum of electronic and thermal Energies -1031.868939 Eh
Sum of electronic and thermal Enthalpies -1031.867994 Eh
Sum of electronic and thermal Free Energies -1031.938318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5314 -1.3827 -2.4063 2.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6059 -93.8773 -106.5911 -4.0476 -1.1168 -2.4430

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