GENERAL INFO

Title: 000014421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 O 7
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: -1180.09529207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1520 -9.2230 0.8024 10.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1708 -136.2378 -128.8139 33.7673 -7.2077 3.4033

JOB |

Energies

Energy Value Units
SCF Done: -1180.09525058 Eh
Zero-point correction 0.257839 Eh
Thermal correction to Energy 0.277124 Eh
Thermal correction to Enthalpy 0.278069 Eh
Thermal correction to Gibbs Free Energy 0.209892 Eh
Sum of electronic and zero-point Energies -1179.837412 Eh
Sum of electronic and thermal Energies -1179.818126 Eh
Sum of electronic and thermal Enthalpies -1179.817182 Eh
Sum of electronic and thermal Free Energies -1179.885359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5179 8.9164 1.7383 10.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6910 -132.3583 -130.0015 30.6401 11.0701 -4.0903

Report data Creative Commons License
This HTML file Creative Commons License