GENERAL INFO

Title: 000155786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 O 10 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: -1404.86298481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4176 4.6318 2.8084 5.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0646 -114.3090 -118.0710 8.7805 -2.0074 -0.8771

JOB |

Energies

Energy Value Units
SCF Done: -1404.86301326 Eh
Zero-point correction 0.223997 Eh
Thermal correction to Energy 0.245410 Eh
Thermal correction to Enthalpy 0.246354 Eh
Thermal correction to Gibbs Free Energy 0.175045 Eh
Sum of electronic and zero-point Energies -1404.639017 Eh
Sum of electronic and thermal Energies -1404.617603 Eh
Sum of electronic and thermal Enthalpies -1404.616659 Eh
Sum of electronic and thermal Free Energies -1404.687969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9043 4.7285 2.0949 5.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4792 -112.1182 -117.2832 5.4206 -3.6458 -1.7325

Report data Creative Commons License
This HTML file Creative Commons License