GENERAL INFO

Title: 000082061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 2
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: -696.210529116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1155 -2.1389 1.2967 3.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7194 -87.2643 -102.3222 10.4664 -3.3040 -2.5285

JOB |

Energies

Energy Value Units
SCF Done: -696.210569928 Eh
Zero-point correction 0.328173 Eh
Thermal correction to Energy 0.346634 Eh
Thermal correction to Enthalpy 0.347578 Eh
Thermal correction to Gibbs Free Energy 0.277662 Eh
Sum of electronic and zero-point Energies -695.882397 Eh
Sum of electronic and thermal Energies -695.863936 Eh
Sum of electronic and thermal Enthalpies -695.862992 Eh
Sum of electronic and thermal Free Energies -695.932908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1020 1.9722 1.5569 3.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5374 -88.3793 -101.4595 10.6428 4.9661 4.2267

Report data Creative Commons License
This HTML file Creative Commons License