GENERAL INFO

Title: 000065369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 8 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: -1178.40872323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5203 0.8540 0.1890 3.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1845 -97.8905 -100.3876 -11.0408 -5.9370 5.2422

JOB |

Energies

Energy Value Units
SCF Done: -1178.40870811 Eh
Zero-point correction 0.207340 Eh
Thermal correction to Energy 0.224410 Eh
Thermal correction to Enthalpy 0.225354 Eh
Thermal correction to Gibbs Free Energy 0.162699 Eh
Sum of electronic and zero-point Energies -1178.201368 Eh
Sum of electronic and thermal Energies -1178.184298 Eh
Sum of electronic and thermal Enthalpies -1178.183354 Eh
Sum of electronic and thermal Free Energies -1178.246009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4002 1.2401 0.2544 3.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0161 -95.1799 -100.5466 -10.4900 -4.8457 5.9906

Report data Creative Commons License
This HTML file Creative Commons License