GENERAL INFO

Title: 000006506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -994.655623952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7120 1.1169 -0.0214 1.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7761 -94.3934 -121.1618 1.5064 5.0955 6.6696

JOB |

Energies

Energy Value Units
SCF Done: -994.655626801 Eh
Zero-point correction 0.312986 Eh
Thermal correction to Energy 0.335780 Eh
Thermal correction to Enthalpy 0.336724 Eh
Thermal correction to Gibbs Free Energy 0.256988 Eh
Sum of electronic and zero-point Energies -994.342641 Eh
Sum of electronic and thermal Energies -994.319847 Eh
Sum of electronic and thermal Enthalpies -994.318902 Eh
Sum of electronic and thermal Free Energies -994.398639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6961 1.1247 0.0774 1.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5717 -93.9283 -121.7944 -1.7994 4.4564 -5.5347

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