GENERAL INFO

Title: 000134055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68005
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: -960.401732936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4555 -2.4481 1.0731 3.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6768 -138.7413 -128.8485 16.2047 16.8692 7.6814

JOB |

Energies

Energy Value Units
SCF Done: -960.401739039 Eh
Zero-point correction 0.339385 Eh
Thermal correction to Energy 0.360735 Eh
Thermal correction to Enthalpy 0.361680 Eh
Thermal correction to Gibbs Free Energy 0.287696 Eh
Sum of electronic and zero-point Energies -960.062354 Eh
Sum of electronic and thermal Energies -960.041004 Eh
Sum of electronic and thermal Enthalpies -960.040059 Eh
Sum of electronic and thermal Free Energies -960.114043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4889 -2.4569 1.0058 3.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1813 -139.5354 -131.2037 16.3277 13.2235 6.4159

Report data Creative Commons License
This HTML file Creative Commons License