GENERAL INFO

Title: 000126489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 8 P 2
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: -1558.21328660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -3.7337 -0.5376 3.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2214 -111.6363 -127.3437 0.0337 0.1297 15.4309

JOB |

Energies

Energy Value Units
SCF Done: -1558.21319741 Eh
Zero-point correction 0.218426 Eh
Thermal correction to Energy 0.241272 Eh
Thermal correction to Enthalpy 0.242217 Eh
Thermal correction to Gibbs Free Energy 0.161055 Eh
Sum of electronic and zero-point Energies -1557.994772 Eh
Sum of electronic and thermal Energies -1557.971925 Eh
Sum of electronic and thermal Enthalpies -1557.970981 Eh
Sum of electronic and thermal Free Energies -1558.052143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0208 3.7726 -0.0438 3.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2216 -106.7443 -131.0951 0.0399 -0.0952 -12.3215

Report data Creative Commons License
This HTML file Creative Commons License