GENERAL INFO

Title: 000090551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -1026.91700153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2344 1.2299 -4.0090 4.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5114 -77.7563 -91.1606 10.7668 10.7195 -1.8494

JOB |

Energies

Energy Value Units
SCF Done: -1026.91701327 Eh
Zero-point correction 0.174085 Eh
Thermal correction to Energy 0.190234 Eh
Thermal correction to Enthalpy 0.191178 Eh
Thermal correction to Gibbs Free Energy 0.127388 Eh
Sum of electronic and zero-point Energies -1026.742929 Eh
Sum of electronic and thermal Energies -1026.726780 Eh
Sum of electronic and thermal Enthalpies -1026.725835 Eh
Sum of electronic and thermal Free Energies -1026.789625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1690 1.6154 -3.8733 4.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6346 -77.8292 -91.0918 10.4055 10.2157 -0.5564

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