GENERAL INFO

Title: 000271149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O7
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: -1301.37613413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8541 -5.8277 0.7998 5.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5391 -169.1611 -155.9938 14.1739 -15.5600 11.8436

JOB |

Energies

Energy Value Units
SCF Done: -1301.37621355 Eh
Zero-point correction 0.403269 Eh
Thermal correction to Energy 0.430222 Eh
Thermal correction to Enthalpy 0.431166 Eh
Thermal correction to Gibbs Free Energy 0.344535 Eh
Sum of electronic and zero-point Energies -1300.972945 Eh
Sum of electronic and thermal Energies -1300.945992 Eh
Sum of electronic and thermal Enthalpies -1300.945048 Eh
Sum of electronic and thermal Free Energies -1301.031678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4567 -5.9082 0.4728 5.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8348 -180.4062 -152.5582 -8.0943 -9.4187 -10.5037

Report data Creative Commons License
This HTML file Creative Commons License