GENERAL INFO

Title: 000157998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94778
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: -1028.85433851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1730 0.5193 -1.3437 1.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8434 -113.9370 -123.5806 -19.1491 5.8071 5.9454

JOB |

Energies

Energy Value Units
SCF Done: -1028.85432196 Eh
Zero-point correction 0.238455 Eh
Thermal correction to Energy 0.257813 Eh
Thermal correction to Enthalpy 0.258758 Eh
Thermal correction to Gibbs Free Energy 0.188321 Eh
Sum of electronic and zero-point Energies -1028.615867 Eh
Sum of electronic and thermal Energies -1028.596509 Eh
Sum of electronic and thermal Enthalpies -1028.595564 Eh
Sum of electronic and thermal Free Energies -1028.666001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1044 0.8208 1.2474 1.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1548 -120.1477 -121.7874 23.0591 2.4123 -7.4346

Report data Creative Commons License
This HTML file Creative Commons License