GENERAL INFO

Title: 000094141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -964.013200363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5403 0.7159 2.4934 4.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9886 -120.7211 -135.6550 -10.2973 1.8227 0.5653

JOB |

Energies

Energy Value Units
SCF Done: -964.013159441 Eh
Zero-point correction 0.410593 Eh
Thermal correction to Energy 0.430905 Eh
Thermal correction to Enthalpy 0.431849 Eh
Thermal correction to Gibbs Free Energy 0.363675 Eh
Sum of electronic and zero-point Energies -963.602567 Eh
Sum of electronic and thermal Energies -963.582255 Eh
Sum of electronic and thermal Enthalpies -963.581310 Eh
Sum of electronic and thermal Free Energies -963.649484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5512 0.7143 2.4775 4.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8870 -120.9689 -135.7934 -11.3461 2.1979 0.3695

Report data Creative Commons License
This HTML file Creative Commons License