GENERAL INFO

Title: 000133996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -989.841332976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0684 -2.6240 4.1492 5.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4344 -114.7930 -111.2914 -20.2146 -6.5985 -5.8915

JOB |

Energies

Energy Value Units
SCF Done: -989.841288710 Eh
Zero-point correction 0.226123 Eh
Thermal correction to Energy 0.244319 Eh
Thermal correction to Enthalpy 0.245263 Eh
Thermal correction to Gibbs Free Energy 0.174778 Eh
Sum of electronic and zero-point Energies -989.615166 Eh
Sum of electronic and thermal Energies -989.596970 Eh
Sum of electronic and thermal Enthalpies -989.596026 Eh
Sum of electronic and thermal Free Energies -989.666510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7718 -4.1138 -2.9853 5.7895

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5684 -112.4646 -115.4736 17.9415 -12.1280 7.2923

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