GENERAL INFO

Title: 000285944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178877
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: -696.095517353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7372 -2.4956 1.5509 3.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7342 -99.9774 -95.7746 10.7411 0.1445 -1.1045

JOB |

Energies

Energy Value Units
SCF Done: -696.095496431 Eh
Zero-point correction 0.326851 Eh
Thermal correction to Energy 0.344693 Eh
Thermal correction to Enthalpy 0.345637 Eh
Thermal correction to Gibbs Free Energy 0.278985 Eh
Sum of electronic and zero-point Energies -695.768645 Eh
Sum of electronic and thermal Energies -695.750804 Eh
Sum of electronic and thermal Enthalpies -695.749859 Eh
Sum of electronic and thermal Free Energies -695.816511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7680 -2.1578 -1.9823 3.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5446 -99.5458 -95.6980 -11.2336 -1.5561 -0.0326

Report data Creative Commons License
This HTML file Creative Commons License