GENERAL INFO

Title: 000291908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O2
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: -698.595280842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4688 0.8788 -2.6157 3.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1350 -93.9419 -101.1943 0.6029 -3.1142 -2.8515

JOB |

Energies

Energy Value Units
SCF Done: -698.595108999 Eh
Zero-point correction 0.377145 Eh
Thermal correction to Energy 0.394613 Eh
Thermal correction to Enthalpy 0.395557 Eh
Thermal correction to Gibbs Free Energy 0.330950 Eh
Sum of electronic and zero-point Energies -698.217964 Eh
Sum of electronic and thermal Energies -698.200496 Eh
Sum of electronic and thermal Enthalpies -698.199552 Eh
Sum of electronic and thermal Free Energies -698.264159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3577 -1.3336 2.4800 3.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0569 -93.6725 -101.7191 -1.6221 3.2651 -1.4687

Report data Creative Commons License
This HTML file Creative Commons License