GENERAL INFO

Title: 000226700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O2
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: -772.297783945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3146 1.0418 -0.4715 4.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8891 -101.7954 -110.5959 -19.7735 -1.1062 2.7185

JOB |

Energies

Energy Value Units
SCF Done: -772.297831352 Eh
Zero-point correction 0.340800 Eh
Thermal correction to Energy 0.359203 Eh
Thermal correction to Enthalpy 0.360147 Eh
Thermal correction to Gibbs Free Energy 0.296591 Eh
Sum of electronic and zero-point Energies -771.957031 Eh
Sum of electronic and thermal Energies -771.938628 Eh
Sum of electronic and thermal Enthalpies -771.937684 Eh
Sum of electronic and thermal Free Energies -772.001241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1019 -1.7458 0.2194 4.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1285 -109.1016 -110.9229 21.8643 0.3553 0.9106

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