GENERAL INFO

Title: 000176771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1103.94919613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8123 -2.8180 0.4897 4.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1080 -140.7518 -129.9581 -8.1751 -1.5609 -0.0110

JOB |

Energies

Energy Value Units
SCF Done: -1103.94917518 Eh
Zero-point correction 0.242548 Eh
Thermal correction to Energy 0.261963 Eh
Thermal correction to Enthalpy 0.262907 Eh
Thermal correction to Gibbs Free Energy 0.195607 Eh
Sum of electronic and zero-point Energies -1103.706627 Eh
Sum of electronic and thermal Energies -1103.687212 Eh
Sum of electronic and thermal Enthalpies -1103.686268 Eh
Sum of electronic and thermal Free Energies -1103.753568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7435 2.8836 -0.6228 4.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5216 -140.1743 -129.9302 8.4756 1.0824 0.6256

Report data Creative Commons License
This HTML file Creative Commons License