GENERAL INFO

Title: 000110532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -1029.29754434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6911 4.7490 1.8380 6.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1962 -83.1582 -90.8088 -15.5435 -6.9626 -5.1612

JOB |

Energies

Energy Value Units
SCF Done: -1029.29750209 Eh
Zero-point correction 0.220212 Eh
Thermal correction to Energy 0.237065 Eh
Thermal correction to Enthalpy 0.238009 Eh
Thermal correction to Gibbs Free Energy 0.172287 Eh
Sum of electronic and zero-point Energies -1029.077290 Eh
Sum of electronic and thermal Energies -1029.060437 Eh
Sum of electronic and thermal Enthalpies -1029.059493 Eh
Sum of electronic and thermal Free Energies -1029.125215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5290 4.5896 2.4563 6.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3859 -82.5983 -91.6163 -13.6075 -9.0716 -3.5445

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