GENERAL INFO

Title: 000229672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -694.994925067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4916 0.0648 -1.8221 1.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3976 -93.9189 -101.4526 2.6978 -7.1849 2.4936

JOB |

Energies

Energy Value Units
SCF Done: -694.994897330 Eh
Zero-point correction 0.308618 Eh
Thermal correction to Energy 0.324906 Eh
Thermal correction to Enthalpy 0.325850 Eh
Thermal correction to Gibbs Free Energy 0.262999 Eh
Sum of electronic and zero-point Energies -694.686279 Eh
Sum of electronic and thermal Energies -694.669992 Eh
Sum of electronic and thermal Enthalpies -694.669048 Eh
Sum of electronic and thermal Free Energies -694.731898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4491 -0.0342 1.8339 1.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6985 -93.7512 -101.5783 -2.2345 -7.6193 -2.1589

Report data Creative Commons License
This HTML file Creative Commons License