GENERAL INFO

Title: 000156992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1066.91944092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3128 6.1080 1.7864 9.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2627 -129.1425 -124.8050 -6.7097 0.4074 5.1232

JOB |

Energies

Energy Value Units
SCF Done: -1066.91940717 Eh
Zero-point correction 0.245820 Eh
Thermal correction to Energy 0.264785 Eh
Thermal correction to Enthalpy 0.265729 Eh
Thermal correction to Gibbs Free Energy 0.198030 Eh
Sum of electronic and zero-point Energies -1066.673587 Eh
Sum of electronic and thermal Energies -1066.654622 Eh
Sum of electronic and thermal Enthalpies -1066.653678 Eh
Sum of electronic and thermal Free Energies -1066.721378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4325 -6.2181 0.2599 9.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8660 -124.9375 -128.6372 5.8352 -3.6833 4.5074

Report data Creative Commons License
This HTML file Creative Commons License