GENERAL INFO

Title: 000103509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 3
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: -960.420261022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0474 1.7665 2.1672 2.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5255 -124.3163 -125.6068 -2.8671 2.2328 2.2006

JOB |

Energies

Energy Value Units
SCF Done: -960.420225826 Eh
Zero-point correction 0.343303 Eh
Thermal correction to Energy 0.362642 Eh
Thermal correction to Enthalpy 0.363586 Eh
Thermal correction to Gibbs Free Energy 0.292074 Eh
Sum of electronic and zero-point Energies -960.076922 Eh
Sum of electronic and thermal Energies -960.057584 Eh
Sum of electronic and thermal Enthalpies -960.056640 Eh
Sum of electronic and thermal Free Energies -960.128152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1776 1.5616 2.2564 2.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9508 -124.6706 -125.2240 -2.4756 1.3260 2.6588

Report data Creative Commons License
This HTML file Creative Commons License