GENERAL INFO

Title: 000126488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1518.96757251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6740 -3.5605 1.3640 6.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4547 -101.6748 -118.1444 2.6968 10.4119 -9.7210

JOB |

Energies

Energy Value Units
SCF Done: -1518.96753573 Eh
Zero-point correction 0.191783 Eh
Thermal correction to Energy 0.212461 Eh
Thermal correction to Enthalpy 0.213405 Eh
Thermal correction to Gibbs Free Energy 0.138960 Eh
Sum of electronic and zero-point Energies -1518.775753 Eh
Sum of electronic and thermal Energies -1518.755075 Eh
Sum of electronic and thermal Enthalpies -1518.754131 Eh
Sum of electronic and thermal Free Energies -1518.828575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6374 3.8218 0.5197 6.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6280 -97.0424 -121.8025 0.1115 -10.5634 6.0015

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