GENERAL INFO

Title: 000000718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 12 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: -1820.75776992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6040 2.1591 2.2191 11.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6467 -127.8562 -131.7835 9.4660 15.8705 4.0744

JOB |

Energies

Energy Value Units
SCF Done: -1820.75774336 Eh
Zero-point correction 0.234228 Eh
Thermal correction to Energy 0.257111 Eh
Thermal correction to Enthalpy 0.258056 Eh
Thermal correction to Gibbs Free Energy 0.181193 Eh
Sum of electronic and zero-point Energies -1820.523515 Eh
Sum of electronic and thermal Energies -1820.500632 Eh
Sum of electronic and thermal Enthalpies -1820.499688 Eh
Sum of electronic and thermal Free Energies -1820.576550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7176 1.8215 -1.9606 11.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4138 -128.2174 -132.7351 -10.3282 16.7549 -3.9817

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