GENERAL INFO

Title: 000101976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 1
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: -621.019793900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5460 -0.4983 2.7382 3.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8310 -90.1417 -94.2151 1.5281 15.3730 1.9324

JOB |

Energies

Energy Value Units
SCF Done: -621.019785917 Eh
Zero-point correction 0.319105 Eh
Thermal correction to Energy 0.338328 Eh
Thermal correction to Enthalpy 0.339272 Eh
Thermal correction to Gibbs Free Energy 0.268632 Eh
Sum of electronic and zero-point Energies -620.700681 Eh
Sum of electronic and thermal Energies -620.681458 Eh
Sum of electronic and thermal Enthalpies -620.680513 Eh
Sum of electronic and thermal Free Energies -620.751154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4275 -0.5109 -2.8417 3.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7261 -90.0239 -95.3788 -1.8218 15.2893 -1.6754

Report data Creative Commons License
This HTML file Creative Commons License