GENERAL INFO

Title: 000122331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 O 8 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: -1177.18882439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4210 2.8641 -5.5713 6.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4037 -89.6486 -96.0937 7.6320 3.8418 2.6326

JOB |

Energies

Energy Value Units
SCF Done: -1177.18881598 Eh
Zero-point correction 0.186165 Eh
Thermal correction to Energy 0.202194 Eh
Thermal correction to Enthalpy 0.203138 Eh
Thermal correction to Gibbs Free Energy 0.143493 Eh
Sum of electronic and zero-point Energies -1177.002651 Eh
Sum of electronic and thermal Energies -1176.986622 Eh
Sum of electronic and thermal Enthalpies -1176.985678 Eh
Sum of electronic and thermal Free Energies -1177.045323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3370 -2.8499 -5.5992 6.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4392 -90.0269 -96.0515 7.4024 -4.7896 -2.5792

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