GENERAL INFO

Title: 000080135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50959
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: -1820.74659612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6402 2.1304 -1.4636 10.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3892 -134.1327 -139.1608 -11.7879 7.6090 -10.4575

JOB |

Energies

Energy Value Units
SCF Done: -1820.74663765 Eh
Zero-point correction 0.231856 Eh
Thermal correction to Energy 0.256352 Eh
Thermal correction to Enthalpy 0.257296 Eh
Thermal correction to Gibbs Free Energy 0.175468 Eh
Sum of electronic and zero-point Energies -1820.514782 Eh
Sum of electronic and thermal Energies -1820.490286 Eh
Sum of electronic and thermal Enthalpies -1820.489342 Eh
Sum of electronic and thermal Free Energies -1820.571170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4560 -2.2563 -2.3397 10.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5069 -136.5825 -136.1097 -7.0413 -7.7332 11.1143

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