GENERAL INFO

Title: 000119395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92909
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: -875.461041581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6519 -1.9042 1.7752 2.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8494 -105.1061 -91.3267 12.5542 -3.5301 -2.2523

JOB |

Energies

Energy Value Units
SCF Done: -875.461005138 Eh
Zero-point correction 0.193716 Eh
Thermal correction to Energy 0.209646 Eh
Thermal correction to Enthalpy 0.210590 Eh
Thermal correction to Gibbs Free Energy 0.150676 Eh
Sum of electronic and zero-point Energies -875.267289 Eh
Sum of electronic and thermal Energies -875.251360 Eh
Sum of electronic and thermal Enthalpies -875.250415 Eh
Sum of electronic and thermal Free Energies -875.310329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8116 1.8239 1.7930 2.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0256 -105.3835 -92.5137 12.3599 6.2984 0.0939

Report data Creative Commons License
This HTML file Creative Commons License