GENERAL INFO

Title: 000220749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O2
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: -696.194853865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7854 0.5721 2.4356 2.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3830 -101.2795 -88.7820 3.8291 11.5427 5.7143

JOB |

Energies

Energy Value Units
SCF Done: -696.194826401 Eh
Zero-point correction 0.326752 Eh
Thermal correction to Energy 0.344603 Eh
Thermal correction to Enthalpy 0.345547 Eh
Thermal correction to Gibbs Free Energy 0.283211 Eh
Sum of electronic and zero-point Energies -695.868075 Eh
Sum of electronic and thermal Energies -695.850224 Eh
Sum of electronic and thermal Enthalpies -695.849279 Eh
Sum of electronic and thermal Free Energies -695.911616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9748 -0.9042 2.2600 2.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3509 -99.5754 -92.6601 6.0164 -11.6160 -6.5774

Report data Creative Commons License
This HTML file Creative Commons License