GENERAL INFO

Title: 000229783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19O4P
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: -1109.75238476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0191 -1.3420 -2.8986 4.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4348 -97.0683 -110.4077 7.3354 4.8139 -3.2634

JOB |

Energies

Energy Value Units
SCF Done: -1109.75246883 Eh
Zero-point correction 0.291200 Eh
Thermal correction to Energy 0.310746 Eh
Thermal correction to Enthalpy 0.311690 Eh
Thermal correction to Gibbs Free Energy 0.239273 Eh
Sum of electronic and zero-point Energies -1109.461269 Eh
Sum of electronic and thermal Energies -1109.441723 Eh
Sum of electronic and thermal Enthalpies -1109.440779 Eh
Sum of electronic and thermal Free Energies -1109.513195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3068 -1.3596 -3.4846 4.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8605 -101.0546 -113.4490 6.4442 4.7375 -2.0779

Report data Creative Commons License
This HTML file Creative Commons License