GENERAL INFO

Title: 000028351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 9
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: -1448.14968577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6440 2.2063 -1.2925 3.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6510 -132.0703 -170.6654 -16.5856 0.0480 -2.6618

JOB |

Energies

Energy Value Units
SCF Done: -1448.14968887 Eh
Zero-point correction 0.350525 Eh
Thermal correction to Energy 0.375801 Eh
Thermal correction to Enthalpy 0.376746 Eh
Thermal correction to Gibbs Free Energy 0.296193 Eh
Sum of electronic and zero-point Energies -1447.799164 Eh
Sum of electronic and thermal Energies -1447.773887 Eh
Sum of electronic and thermal Enthalpies -1447.772943 Eh
Sum of electronic and thermal Free Energies -1447.853496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7921 -2.1156 1.1206 3.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1888 -134.2968 -170.7007 19.9314 0.3012 -0.2164

Report data Creative Commons License
This HTML file Creative Commons License