GENERAL INFO

Title: 000236004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O
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: -695.889776898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3354 0.5368 1.2167 1.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9292 -97.4836 -101.2568 -0.7308 -1.4793 3.7534

JOB |

Energies

Energy Value Units
SCF Done: -695.889755769 Eh
Zero-point correction 0.309758 Eh
Thermal correction to Energy 0.328450 Eh
Thermal correction to Enthalpy 0.329394 Eh
Thermal correction to Gibbs Free Energy 0.260027 Eh
Sum of electronic and zero-point Energies -695.579998 Eh
Sum of electronic and thermal Energies -695.561306 Eh
Sum of electronic and thermal Enthalpies -695.560362 Eh
Sum of electronic and thermal Free Energies -695.629729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4787 0.7244 -1.0624 1.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0671 -95.7838 -102.7259 -0.1181 -0.4471 -2.5080

Report data Creative Commons License
This HTML file Creative Commons License