GENERAL INFO

Title: 000156993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1181.27388490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3457 7.1150 1.5983 8.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4859 -148.0732 -136.8673 0.6341 2.8771 5.4348

JOB |

Energies

Energy Value Units
SCF Done: -1181.27386668 Eh
Zero-point correction 0.277022 Eh
Thermal correction to Energy 0.299155 Eh
Thermal correction to Enthalpy 0.300099 Eh
Thermal correction to Gibbs Free Energy 0.225043 Eh
Sum of electronic and zero-point Energies -1180.996845 Eh
Sum of electronic and thermal Energies -1180.974712 Eh
Sum of electronic and thermal Enthalpies -1180.973768 Eh
Sum of electronic and thermal Free Energies -1181.048824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6644 -7.1195 0.5051 8.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3797 -143.2628 -140.8383 -0.5369 -4.1501 7.8813

Report data Creative Commons License
This HTML file Creative Commons License