GENERAL INFO

Title: 000145739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79114
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: -913.502401232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6038 1.5362 2.0997 4.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7437 -98.6884 -105.7998 21.5242 3.5687 -3.1564

JOB |

Energies

Energy Value Units
SCF Done: -913.502412762 Eh
Zero-point correction 0.199534 Eh
Thermal correction to Energy 0.216138 Eh
Thermal correction to Enthalpy 0.217082 Eh
Thermal correction to Gibbs Free Energy 0.156444 Eh
Sum of electronic and zero-point Energies -913.302879 Eh
Sum of electronic and thermal Energies -913.286275 Eh
Sum of electronic and thermal Enthalpies -913.285330 Eh
Sum of electronic and thermal Free Energies -913.345968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6316 1.3600 -2.1719 4.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3697 -96.9136 -106.2262 -22.4128 3.8964 3.1775

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