GENERAL INFO

Title: 000272654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H20O8
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: -1716.66608223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3647 -0.0343 11.6421 11.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2674 -196.1329 -230.2885 -10.3015 -22.4682 17.0963

JOB |

Energies

Energy Value Units
SCF Done: -1716.66608148 Eh
Zero-point correction 0.416415 Eh
Thermal correction to Energy 0.448894 Eh
Thermal correction to Enthalpy 0.449838 Eh
Thermal correction to Gibbs Free Energy 0.350225 Eh
Sum of electronic and zero-point Energies -1716.249666 Eh
Sum of electronic and thermal Energies -1716.217188 Eh
Sum of electronic and thermal Enthalpies -1716.216244 Eh
Sum of electronic and thermal Free Energies -1716.315856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6758 0.4650 -11.5922 11.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7435 -199.9927 -228.5488 -2.6949 -30.3505 -6.2995

Report data Creative Commons License
This HTML file Creative Commons License