GENERAL INFO

Title: 000179833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 6
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: -913.489818036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1455 -0.9971 1.5518 2.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1884 -102.1329 -103.8895 9.8877 -1.8488 0.5822

JOB |

Energies

Energy Value Units
SCF Done: -913.489822600 Eh
Zero-point correction 0.198178 Eh
Thermal correction to Energy 0.215242 Eh
Thermal correction to Enthalpy 0.216186 Eh
Thermal correction to Gibbs Free Energy 0.150616 Eh
Sum of electronic and zero-point Energies -913.291645 Eh
Sum of electronic and thermal Energies -913.274581 Eh
Sum of electronic and thermal Enthalpies -913.273637 Eh
Sum of electronic and thermal Free Energies -913.339206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3271 -0.8394 1.4998 2.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1719 -102.9702 -100.9712 3.1161 9.7082 0.9693

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