GENERAL INFO

Title: 000294540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O
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: -697.155677689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5283 0.4273 1.7934 1.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0380 -104.2236 -95.9807 1.9766 -6.7291 -4.5468

JOB |

Energies

Energy Value Units
SCF Done: -697.155672936 Eh
Zero-point correction 0.336642 Eh
Thermal correction to Energy 0.353813 Eh
Thermal correction to Enthalpy 0.354758 Eh
Thermal correction to Gibbs Free Energy 0.292062 Eh
Sum of electronic and zero-point Energies -696.819031 Eh
Sum of electronic and thermal Energies -696.801859 Eh
Sum of electronic and thermal Enthalpies -696.800915 Eh
Sum of electronic and thermal Free Energies -696.863611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5231 0.2989 1.8203 1.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0670 -103.5376 -96.7845 2.4387 -6.6922 -5.1268

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