GENERAL INFO

Title: 000070559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -1113.10706388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8868 0.0880 -2.3292 2.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1675 -103.3299 -121.3639 -7.4107 0.3001 3.0860

JOB |

Energies

Energy Value Units
SCF Done: -1113.10700471 Eh
Zero-point correction 0.343929 Eh
Thermal correction to Energy 0.364950 Eh
Thermal correction to Enthalpy 0.365894 Eh
Thermal correction to Gibbs Free Energy 0.289737 Eh
Sum of electronic and zero-point Energies -1112.763076 Eh
Sum of electronic and thermal Energies -1112.742055 Eh
Sum of electronic and thermal Enthalpies -1112.741110 Eh
Sum of electronic and thermal Free Energies -1112.817268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7396 0.2134 -2.3723 2.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2312 -107.0337 -121.6341 -7.0479 -1.0342 2.7854

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