GENERAL INFO

Title: 000103385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -695.007210216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1254 1.2283 -1.5407 2.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1857 -94.5436 -97.3984 -2.0957 -1.0450 3.2934

JOB |

Energies

Energy Value Units
SCF Done: -695.007195400 Eh
Zero-point correction 0.308653 Eh
Thermal correction to Energy 0.324533 Eh
Thermal correction to Enthalpy 0.325477 Eh
Thermal correction to Gibbs Free Energy 0.264916 Eh
Sum of electronic and zero-point Energies -694.698542 Eh
Sum of electronic and thermal Energies -694.682662 Eh
Sum of electronic and thermal Enthalpies -694.681718 Eh
Sum of electronic and thermal Free Energies -694.742279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1288 1.2165 1.5454 2.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9299 -94.5885 -97.5089 1.8251 -1.3977 -3.3350

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