GENERAL INFO

Title: 000185880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110822
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: -1068.10091163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0692 -0.3467 2.1727 2.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0395 -141.7041 -124.6240 -23.5515 -12.6632 5.0427

JOB |

Energies

Energy Value Units
SCF Done: -1068.10085593 Eh
Zero-point correction 0.267874 Eh
Thermal correction to Energy 0.287703 Eh
Thermal correction to Enthalpy 0.288647 Eh
Thermal correction to Gibbs Free Energy 0.219414 Eh
Sum of electronic and zero-point Energies -1067.832981 Eh
Sum of electronic and thermal Energies -1067.813153 Eh
Sum of electronic and thermal Enthalpies -1067.812209 Eh
Sum of electronic and thermal Free Energies -1067.881442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0184 0.3638 2.1709 2.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4662 -140.4810 -129.5142 -21.3372 -4.6245 8.4108

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