GENERAL INFO

Title: 000053184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1107.33676301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3989 6.3070 0.9009 6.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2225 -120.1336 -136.2305 7.3752 -13.6641 4.1131

JOB |

Energies

Energy Value Units
SCF Done: -1107.33677024 Eh
Zero-point correction 0.294356 Eh
Thermal correction to Energy 0.316600 Eh
Thermal correction to Enthalpy 0.317545 Eh
Thermal correction to Gibbs Free Energy 0.240100 Eh
Sum of electronic and zero-point Energies -1107.042415 Eh
Sum of electronic and thermal Energies -1107.020170 Eh
Sum of electronic and thermal Enthalpies -1107.019226 Eh
Sum of electronic and thermal Free Energies -1107.096671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0391 6.3815 -0.1500 6.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6859 -120.5498 -135.7296 -5.5762 -15.0292 -3.1145

Report data Creative Commons License
This HTML file Creative Commons License