GENERAL INFO

Title: 000183873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113054
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: -694.985473237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8269 -3.7191 0.5922 4.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2688 -88.0794 -100.3021 -1.1461 1.3411 -4.0868

JOB |

Energies

Energy Value Units
SCF Done: -694.985501322 Eh
Zero-point correction 0.304218 Eh
Thermal correction to Energy 0.322158 Eh
Thermal correction to Enthalpy 0.323102 Eh
Thermal correction to Gibbs Free Energy 0.258275 Eh
Sum of electronic and zero-point Energies -694.681283 Eh
Sum of electronic and thermal Energies -694.663343 Eh
Sum of electronic and thermal Enthalpies -694.662399 Eh
Sum of electronic and thermal Free Energies -694.727226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0092 3.6720 -0.0140 4.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2013 -88.0731 -101.2538 1.3466 -0.5206 -1.5145

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