GENERAL INFO

Title: 000197341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1028.86003670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2746 -2.1253 -1.6972 2.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2439 -112.5709 -125.3782 -7.8276 -2.5401 -8.4297

JOB |

Energies

Energy Value Units
SCF Done: -1028.86002000 Eh
Zero-point correction 0.237500 Eh
Thermal correction to Energy 0.257187 Eh
Thermal correction to Enthalpy 0.258132 Eh
Thermal correction to Gibbs Free Energy 0.186924 Eh
Sum of electronic and zero-point Energies -1028.622520 Eh
Sum of electronic and thermal Energies -1028.602833 Eh
Sum of electronic and thermal Enthalpies -1028.601888 Eh
Sum of electronic and thermal Free Energies -1028.673096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1435 2.0961 1.7493 2.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5669 -113.2533 -125.9487 6.5484 1.3250 -8.6719

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