GENERAL INFO

Title: 000167695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1297.91715656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9637 -0.1040 1.3136 5.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4135 -160.8288 -159.8786 -10.4407 0.5260 -2.0841

JOB |

Energies

Energy Value Units
SCF Done: -1297.91716496 Eh
Zero-point correction 0.341097 Eh
Thermal correction to Energy 0.364371 Eh
Thermal correction to Enthalpy 0.365315 Eh
Thermal correction to Gibbs Free Energy 0.289819 Eh
Sum of electronic and zero-point Energies -1297.576068 Eh
Sum of electronic and thermal Energies -1297.552794 Eh
Sum of electronic and thermal Enthalpies -1297.551849 Eh
Sum of electronic and thermal Free Energies -1297.627346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9746 0.1628 1.2655 5.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7265 -160.8863 -159.9396 -10.3230 -0.3478 2.1426

Report data Creative Commons License
This HTML file Creative Commons License