GENERAL INFO

Title: 000097786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62501
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: -1066.86890664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2100 4.6683 -0.7828 5.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5669 -126.5079 -127.6095 1.6492 -2.1444 6.5476

JOB |

Energies

Energy Value Units
SCF Done: -1066.86887488 Eh
Zero-point correction 0.246797 Eh
Thermal correction to Energy 0.264401 Eh
Thermal correction to Enthalpy 0.265345 Eh
Thermal correction to Gibbs Free Energy 0.198612 Eh
Sum of electronic and zero-point Energies -1066.622078 Eh
Sum of electronic and thermal Energies -1066.604474 Eh
Sum of electronic and thermal Enthalpies -1066.603530 Eh
Sum of electronic and thermal Free Energies -1066.670263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0742 -4.7153 0.8662 5.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6008 -126.5298 -127.8298 -1.2870 2.5744 6.3976

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