GENERAL INFO

Title: 000071662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -619.880989173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3517 0.6534 0.0622 1.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1167 -81.0002 -95.2752 -3.5301 -0.2559 0.0114

JOB |

Energies

Energy Value Units
SCF Done: -619.880986242 Eh
Zero-point correction 0.304360 Eh
Thermal correction to Energy 0.318746 Eh
Thermal correction to Enthalpy 0.319690 Eh
Thermal correction to Gibbs Free Energy 0.263763 Eh
Sum of electronic and zero-point Energies -619.576626 Eh
Sum of electronic and thermal Energies -619.562240 Eh
Sum of electronic and thermal Enthalpies -619.561296 Eh
Sum of electronic and thermal Free Energies -619.617224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3549 -0.6469 0.0609 1.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8872 -81.0448 -95.2744 -3.5981 0.2565 0.0362

Report data Creative Commons License
This HTML file Creative Commons License