GENERAL INFO

Title: 000126992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 6 P 1
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: -1028.13469789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6384 0.9564 -0.4585 2.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4447 -91.4607 -77.7262 9.6250 -4.3369 5.1426

JOB |

Energies

Energy Value Units
SCF Done: -1028.13463231 Eh
Zero-point correction 0.200516 Eh
Thermal correction to Energy 0.214648 Eh
Thermal correction to Enthalpy 0.215592 Eh
Thermal correction to Gibbs Free Energy 0.159287 Eh
Sum of electronic and zero-point Energies -1027.934117 Eh
Sum of electronic and thermal Energies -1027.919985 Eh
Sum of electronic and thermal Enthalpies -1027.919040 Eh
Sum of electronic and thermal Free Energies -1027.975346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6065 1.0840 -0.3455 2.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4342 -93.1030 -76.5391 10.1901 -2.7536 3.0583

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