GENERAL INFO

Title: 000073635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1068.10430683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1015 3.9541 2.1637 5.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3554 -139.8294 -120.7271 7.7271 -8.9138 11.0739

JOB |

Energies

Energy Value Units
SCF Done: -1068.10429716 Eh
Zero-point correction 0.268127 Eh
Thermal correction to Energy 0.287890 Eh
Thermal correction to Enthalpy 0.288834 Eh
Thermal correction to Gibbs Free Energy 0.218847 Eh
Sum of electronic and zero-point Energies -1067.836170 Eh
Sum of electronic and thermal Energies -1067.816408 Eh
Sum of electronic and thermal Enthalpies -1067.815463 Eh
Sum of electronic and thermal Free Energies -1067.885451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1519 4.3004 1.2291 5.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3968 -135.1861 -125.1783 6.2975 -10.8695 13.8302

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