GENERAL INFO

Title: 000178650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -875.470161104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9039 -5.7600 1.6283 6.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3101 -107.4900 -92.7458 -2.5154 -6.0529 1.5214

JOB |

Energies

Energy Value Units
SCF Done: -875.470160304 Eh
Zero-point correction 0.194270 Eh
Thermal correction to Energy 0.210433 Eh
Thermal correction to Enthalpy 0.211377 Eh
Thermal correction to Gibbs Free Energy 0.150738 Eh
Sum of electronic and zero-point Energies -875.275890 Eh
Sum of electronic and thermal Energies -875.259728 Eh
Sum of electronic and thermal Enthalpies -875.258784 Eh
Sum of electronic and thermal Free Energies -875.319422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8099 5.6341 2.0609 6.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4878 -108.3092 -94.1599 -2.6994 5.8000 -3.1483

Report data Creative Commons License
This HTML file Creative Commons License