GENERAL INFO

Title: 000149791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1065.76298158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6703 -3.1635 -0.4871 3.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5738 -133.9834 -126.1712 -7.7643 -3.2897 -0.2752

JOB |

Energies

Energy Value Units
SCF Done: -1065.76299934 Eh
Zero-point correction 0.224411 Eh
Thermal correction to Energy 0.242493 Eh
Thermal correction to Enthalpy 0.243438 Eh
Thermal correction to Gibbs Free Energy 0.177598 Eh
Sum of electronic and zero-point Energies -1065.538589 Eh
Sum of electronic and thermal Energies -1065.520506 Eh
Sum of electronic and thermal Enthalpies -1065.519562 Eh
Sum of electronic and thermal Free Energies -1065.585402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6443 3.2143 0.0052 3.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0465 -133.3124 -126.3467 8.2735 -0.0259 -0.0268

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