GENERAL INFO

Title: 000186296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -695.998846610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0771 1.2965 -0.7927 1.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1624 -97.5321 -104.5847 -7.1074 2.8414 2.5263

JOB |

Energies

Energy Value Units
SCF Done: -695.998852424 Eh
Zero-point correction 0.313780 Eh
Thermal correction to Energy 0.330893 Eh
Thermal correction to Enthalpy 0.331838 Eh
Thermal correction to Gibbs Free Energy 0.268614 Eh
Sum of electronic and zero-point Energies -695.685073 Eh
Sum of electronic and thermal Energies -695.667959 Eh
Sum of electronic and thermal Enthalpies -695.667015 Eh
Sum of electronic and thermal Free Energies -695.730239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1005 -1.2497 -0.8344 1.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3360 -97.1992 -104.7161 -6.9906 -3.1578 -2.1695

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