GENERAL INFO

Title: 000112856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 9
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: -1141.31329026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 2.5923 1.7034 3.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9845 -87.9903 -129.0052 -0.2472 -0.0885 15.1137

JOB |

Energies

Energy Value Units
SCF Done: -1141.31329059 Eh
Zero-point correction 0.253769 Eh
Thermal correction to Energy 0.276555 Eh
Thermal correction to Enthalpy 0.277499 Eh
Thermal correction to Gibbs Free Energy 0.193257 Eh
Sum of electronic and zero-point Energies -1141.059521 Eh
Sum of electronic and thermal Energies -1141.036736 Eh
Sum of electronic and thermal Enthalpies -1141.035792 Eh
Sum of electronic and thermal Free Energies -1141.120034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.5752 -1.7292 3.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9859 -88.5528 -128.7115 0.0588 -0.0012 15.4251

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