GENERAL INFO

Title: 000200645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 2
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: -693.794704302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9917 -1.4997 -0.1238 4.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2891 -96.5385 -99.8404 19.0018 0.5882 0.0435

JOB |

Energies

Energy Value Units
SCF Done: -693.794696742 Eh
Zero-point correction 0.282128 Eh
Thermal correction to Energy 0.299363 Eh
Thermal correction to Enthalpy 0.300307 Eh
Thermal correction to Gibbs Free Energy 0.236393 Eh
Sum of electronic and zero-point Energies -693.512569 Eh
Sum of electronic and thermal Energies -693.495334 Eh
Sum of electronic and thermal Enthalpies -693.494390 Eh
Sum of electronic and thermal Free Energies -693.558304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9705 -1.5596 0.0425 4.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1073 -97.1619 -99.8450 -18.7213 0.0764 0.1228

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