GENERAL INFO

Title: 000173028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 6 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: -1107.79932537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1010 4.9489 -2.4602 6.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1487 -96.9038 -105.7082 18.5612 -9.7802 4.8636

JOB |

Energies

Energy Value Units
SCF Done: -1107.79932437 Eh
Zero-point correction 0.276160 Eh
Thermal correction to Energy 0.295781 Eh
Thermal correction to Enthalpy 0.296725 Eh
Thermal correction to Gibbs Free Energy 0.224178 Eh
Sum of electronic and zero-point Energies -1107.523164 Eh
Sum of electronic and thermal Energies -1107.503543 Eh
Sum of electronic and thermal Enthalpies -1107.502599 Eh
Sum of electronic and thermal Free Energies -1107.575146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9946 5.0352 2.4161 6.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6741 -97.4524 -105.0081 -17.7436 -9.6769 -4.2071

Report data Creative Commons License
This HTML file Creative Commons License