GENERAL INFO

Title: 000221299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O
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: -619.881379704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6613 -1.0898 1.3123 1.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3638 -86.6948 -98.3882 1.6886 -5.6728 3.0456

JOB |

Energies

Energy Value Units
SCF Done: -619.881362524 Eh
Zero-point correction 0.304610 Eh
Thermal correction to Energy 0.318917 Eh
Thermal correction to Enthalpy 0.319861 Eh
Thermal correction to Gibbs Free Energy 0.263658 Eh
Sum of electronic and zero-point Energies -619.576752 Eh
Sum of electronic and thermal Energies -619.562446 Eh
Sum of electronic and thermal Enthalpies -619.561501 Eh
Sum of electronic and thermal Free Energies -619.617705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6701 -1.2966 -1.1032 1.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1783 -88.0730 -97.0774 -2.5382 -5.0839 -4.8694

Report data Creative Commons License
This HTML file Creative Commons License