GENERAL INFO

Title: 000097332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 O 7
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: -1298.98574912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1080 0.7010 -3.6326 3.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7485 -143.9362 -156.6770 -2.9340 11.3132 2.3394

JOB |

Energies

Energy Value Units
SCF Done: -1298.98570299 Eh
Zero-point correction 0.358975 Eh
Thermal correction to Energy 0.386088 Eh
Thermal correction to Enthalpy 0.387032 Eh
Thermal correction to Gibbs Free Energy 0.300486 Eh
Sum of electronic and zero-point Energies -1298.626728 Eh
Sum of electronic and thermal Energies -1298.599615 Eh
Sum of electronic and thermal Enthalpies -1298.598671 Eh
Sum of electronic and thermal Free Energies -1298.685217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1238 -2.0373 3.0874 3.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0398 -146.6147 -154.3633 8.1528 -8.7783 6.1266

Report data Creative Commons License
This HTML file Creative Commons License