GENERAL INFO

Title: 000152654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -619.830837971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4116 -2.7956 0.4665 5.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6684 -92.4732 -88.9316 12.0356 0.4460 1.3083

JOB |

Energies

Energy Value Units
SCF Done: -619.830834821 Eh
Zero-point correction 0.303676 Eh
Thermal correction to Energy 0.318451 Eh
Thermal correction to Enthalpy 0.319395 Eh
Thermal correction to Gibbs Free Energy 0.263230 Eh
Sum of electronic and zero-point Energies -619.527159 Eh
Sum of electronic and thermal Energies -619.512384 Eh
Sum of electronic and thermal Enthalpies -619.511439 Eh
Sum of electronic and thermal Free Energies -619.567605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2980 2.9664 0.4754 5.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0506 -93.5840 -88.8518 12.7797 -0.5104 -1.3510

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