GENERAL INFO

Title: 000099479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63464
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: -695.032315357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7154 0.2878 -0.3623 0.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1630 -94.4136 -98.7259 10.2141 0.3045 -1.0648

JOB |

Energies

Energy Value Units
SCF Done: -695.032348191 Eh
Zero-point correction 0.305368 Eh
Thermal correction to Energy 0.322828 Eh
Thermal correction to Enthalpy 0.323772 Eh
Thermal correction to Gibbs Free Energy 0.262124 Eh
Sum of electronic and zero-point Energies -694.726981 Eh
Sum of electronic and thermal Energies -694.709520 Eh
Sum of electronic and thermal Enthalpies -694.708576 Eh
Sum of electronic and thermal Free Energies -694.770224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7073 0.2817 0.3825 0.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1775 -94.5239 -98.6821 -10.2347 0.3170 0.9471

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