GENERAL INFO

Title: 000175548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1068.09315638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9357 2.8320 0.6428 4.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2602 -127.9354 -125.9270 -7.9740 1.2577 -3.3932

JOB |

Energies

Energy Value Units
SCF Done: -1068.09311475 Eh
Zero-point correction 0.266843 Eh
Thermal correction to Energy 0.285767 Eh
Thermal correction to Enthalpy 0.286711 Eh
Thermal correction to Gibbs Free Energy 0.219049 Eh
Sum of electronic and zero-point Energies -1067.826271 Eh
Sum of electronic and thermal Energies -1067.807347 Eh
Sum of electronic and thermal Enthalpies -1067.806403 Eh
Sum of electronic and thermal Free Energies -1067.874066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9719 -2.7046 0.9121 4.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7001 -127.4637 -126.6809 -7.7885 -0.7288 3.6957

Report data Creative Commons License
This HTML file Creative Commons License