GENERAL INFO

Title: 000066344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 1
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: -698.379450881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1541 0.7759 -2.7199 4.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8189 -107.0679 -101.6565 -0.3874 17.1075 4.0344

JOB |

Energies

Energy Value Units
SCF Done: -698.379401417 Eh
Zero-point correction 0.357929 Eh
Thermal correction to Energy 0.377338 Eh
Thermal correction to Enthalpy 0.378282 Eh
Thermal correction to Gibbs Free Energy 0.306778 Eh
Sum of electronic and zero-point Energies -698.021473 Eh
Sum of electronic and thermal Energies -698.002063 Eh
Sum of electronic and thermal Enthalpies -698.001119 Eh
Sum of electronic and thermal Free Energies -698.072624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1409 0.9128 -2.6927 4.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3182 -107.4134 -101.5252 -1.3847 17.9628 3.6455

Report data Creative Commons License
This HTML file Creative Commons License