GENERAL INFO

Title: 000010148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1027.72040662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9452 0.5581 0.0006 1.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0805 -129.3862 -122.0895 -27.4872 -0.0209 -0.0745

JOB |

Energies

Energy Value Units
SCF Done: -1027.72040598 Eh
Zero-point correction 0.216403 Eh
Thermal correction to Energy 0.233436 Eh
Thermal correction to Enthalpy 0.234380 Eh
Thermal correction to Gibbs Free Energy 0.172555 Eh
Sum of electronic and zero-point Energies -1027.504003 Eh
Sum of electronic and thermal Energies -1027.486970 Eh
Sum of electronic and thermal Enthalpies -1027.486026 Eh
Sum of electronic and thermal Free Energies -1027.547850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9471 -0.5549 0.0003 1.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3448 -129.2015 -122.0894 -27.6726 0.0114 0.0700

Report data Creative Commons License
This HTML file Creative Commons License