GENERAL INFO

Title: 000097036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 8
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: -1373.07373094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 -0.0147 -1.3990 1.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7526 -154.0107 -168.3995 -18.6647 0.0558 -0.1094

JOB |

Energies

Energy Value Units
SCF Done: -1373.07372400 Eh
Zero-point correction 0.340852 Eh
Thermal correction to Energy 0.366726 Eh
Thermal correction to Enthalpy 0.367670 Eh
Thermal correction to Gibbs Free Energy 0.280084 Eh
Sum of electronic and zero-point Energies -1372.732872 Eh
Sum of electronic and thermal Energies -1372.706998 Eh
Sum of electronic and thermal Enthalpies -1372.706054 Eh
Sum of electronic and thermal Free Energies -1372.793640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0059 0.0008 -1.3991 1.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2188 -154.5433 -168.2876 -17.8497 0.0290 -0.0023

Report data Creative Commons License
This HTML file Creative Commons License