GENERAL INFO

Title: 000136320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1069.21913707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0012 -0.0287 0.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7214 -118.2798 -128.1922 -0.0075 0.0021 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1069.21913661 Eh
Zero-point correction 0.286621 Eh
Thermal correction to Energy 0.309466 Eh
Thermal correction to Enthalpy 0.310410 Eh
Thermal correction to Gibbs Free Energy 0.230403 Eh
Sum of electronic and zero-point Energies -1068.932516 Eh
Sum of electronic and thermal Energies -1068.909671 Eh
Sum of electronic and thermal Enthalpies -1068.908727 Eh
Sum of electronic and thermal Free Energies -1068.988734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0012 0.0287 0.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7216 -118.2796 -128.1921 0.0457 -0.0021 0.0002

Report data Creative Commons License
This HTML file Creative Commons License