GENERAL INFO

Title: 000105021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86912
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: -1820.75260670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3196 2.2319 3.0360 3.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4068 -114.8779 -141.6073 -7.7720 10.7889 -16.5758

JOB |

Energies

Energy Value Units
SCF Done: -1820.75253270 Eh
Zero-point correction 0.232103 Eh
Thermal correction to Energy 0.255772 Eh
Thermal correction to Enthalpy 0.256716 Eh
Thermal correction to Gibbs Free Energy 0.179500 Eh
Sum of electronic and zero-point Energies -1820.520430 Eh
Sum of electronic and thermal Energies -1820.496761 Eh
Sum of electronic and thermal Enthalpies -1820.495817 Eh
Sum of electronic and thermal Free Energies -1820.573032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8392 1.7206 -3.2615 3.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9576 -114.9923 -144.3581 14.7501 11.1393 11.0139

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