GENERAL INFO

Title: 000131004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 7
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: -878.031853596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7512 0.3547 5.2257 6.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3920 -106.5599 -96.8585 -2.3065 -5.6394 -5.1991

JOB |

Energies

Energy Value Units
SCF Done: -878.031823991 Eh
Zero-point correction 0.250345 Eh
Thermal correction to Energy 0.269176 Eh
Thermal correction to Enthalpy 0.270120 Eh
Thermal correction to Gibbs Free Energy 0.202867 Eh
Sum of electronic and zero-point Energies -877.781479 Eh
Sum of electronic and thermal Energies -877.762648 Eh
Sum of electronic and thermal Enthalpies -877.761704 Eh
Sum of electronic and thermal Free Energies -877.828957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1526 0.7602 4.8666 6.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4172 -105.6289 -97.5288 1.6898 -5.7443 -7.5240

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