GENERAL INFO

Title: 000103021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 6
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: -1185.87638531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4829 -0.0859 -1.7142 3.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2116 -142.5460 -132.4387 2.3659 -4.7580 9.0681

JOB |

Energies

Energy Value Units
SCF Done: -1185.87636887 Eh
Zero-point correction 0.350580 Eh
Thermal correction to Energy 0.375300 Eh
Thermal correction to Enthalpy 0.376244 Eh
Thermal correction to Gibbs Free Energy 0.292770 Eh
Sum of electronic and zero-point Energies -1185.525788 Eh
Sum of electronic and thermal Energies -1185.501069 Eh
Sum of electronic and thermal Enthalpies -1185.500125 Eh
Sum of electronic and thermal Free Energies -1185.583598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5329 0.2066 1.6282 3.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7425 -141.7764 -133.5693 -1.7945 4.9777 9.6568

Report data Creative Commons License
This HTML file Creative Commons License