GENERAL INFO

Title: 000130092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 8
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: -951.991780953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9196 1.1593 0.2617 1.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8961 -106.6860 -98.0539 -1.5904 -4.1422 3.7743

JOB |

Energies

Energy Value Units
SCF Done: -951.991814848 Eh
Zero-point correction 0.236503 Eh
Thermal correction to Energy 0.253883 Eh
Thermal correction to Enthalpy 0.254827 Eh
Thermal correction to Gibbs Free Energy 0.190466 Eh
Sum of electronic and zero-point Energies -951.755312 Eh
Sum of electronic and thermal Energies -951.737932 Eh
Sum of electronic and thermal Enthalpies -951.736988 Eh
Sum of electronic and thermal Free Energies -951.801349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9701 0.8755 -0.7429 1.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3524 -107.8238 -96.3952 0.2516 -5.0542 1.2736

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