GENERAL INFO

Title: 000177726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -696.188548693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8182 -2.5945 0.1057 2.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8173 -101.5263 -99.3139 -11.4286 0.1959 0.1302

JOB |

Energies

Energy Value Units
SCF Done: -696.188557182 Eh
Zero-point correction 0.327479 Eh
Thermal correction to Energy 0.345798 Eh
Thermal correction to Enthalpy 0.346742 Eh
Thermal correction to Gibbs Free Energy 0.278167 Eh
Sum of electronic and zero-point Energies -695.861078 Eh
Sum of electronic and thermal Energies -695.842760 Eh
Sum of electronic and thermal Enthalpies -695.841815 Eh
Sum of electronic and thermal Free Energies -695.910391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8376 2.5905 -0.0030 2.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4312 -101.4367 -99.3091 12.2383 0.1846 -0.0376

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