GENERAL INFO

Title: 000141578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73248
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: -619.901723859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5402 1.2504 -0.5893 2.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7307 -88.7161 -89.6491 5.7962 -2.7356 -0.5510

JOB |

Energies

Energy Value Units
SCF Done: -619.901701174 Eh
Zero-point correction 0.312455 Eh
Thermal correction to Energy 0.322941 Eh
Thermal correction to Enthalpy 0.323886 Eh
Thermal correction to Gibbs Free Energy 0.278001 Eh
Sum of electronic and zero-point Energies -619.589246 Eh
Sum of electronic and thermal Energies -619.578760 Eh
Sum of electronic and thermal Enthalpies -619.577816 Eh
Sum of electronic and thermal Free Energies -619.623700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5344 1.3877 -0.0571 2.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6023 -88.5342 -89.9038 6.4202 -0.2677 -0.0564

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