GENERAL INFO

Title: 000106745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -695.005847161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9844 0.0519 -1.7224 1.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1277 -93.1402 -100.2123 -3.6510 -5.7254 -0.6643

JOB |

Energies

Energy Value Units
SCF Done: -695.005848566 Eh
Zero-point correction 0.309855 Eh
Thermal correction to Energy 0.324039 Eh
Thermal correction to Enthalpy 0.324983 Eh
Thermal correction to Gibbs Free Energy 0.268555 Eh
Sum of electronic and zero-point Energies -694.695994 Eh
Sum of electronic and thermal Energies -694.681809 Eh
Sum of electronic and thermal Enthalpies -694.680865 Eh
Sum of electronic and thermal Free Energies -694.737294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0165 0.1726 -1.6962 1.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9680 -93.6414 -99.8497 -4.2845 5.3157 1.5636

Report data Creative Commons License
This HTML file Creative Commons License