GENERAL INFO

Title: 000010138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1066.91521440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2343 -0.7193 -0.9971 4.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7700 -107.8132 -128.0188 14.0171 3.5101 9.3204

JOB |

Energies

Energy Value Units
SCF Done: -1066.91522717 Eh
Zero-point correction 0.247050 Eh
Thermal correction to Energy 0.265195 Eh
Thermal correction to Enthalpy 0.266139 Eh
Thermal correction to Gibbs Free Energy 0.201744 Eh
Sum of electronic and zero-point Energies -1066.668177 Eh
Sum of electronic and thermal Energies -1066.650032 Eh
Sum of electronic and thermal Enthalpies -1066.649088 Eh
Sum of electronic and thermal Free Energies -1066.713484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2439 -0.6545 -1.0007 4.4091

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5552 -106.4669 -128.7943 13.1026 2.9639 8.3607

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