GENERAL INFO

Title: 000104062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83333
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: -696.145216366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5734 0.2144 0.3052 0.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4497 -91.8719 -98.1337 -0.5609 -0.6610 2.7824

JOB |

Energies

Energy Value Units
SCF Done: -696.145188693 Eh
Zero-point correction 0.323998 Eh
Thermal correction to Energy 0.343223 Eh
Thermal correction to Enthalpy 0.344167 Eh
Thermal correction to Gibbs Free Energy 0.274473 Eh
Sum of electronic and zero-point Energies -695.821190 Eh
Sum of electronic and thermal Energies -695.801966 Eh
Sum of electronic and thermal Enthalpies -695.801022 Eh
Sum of electronic and thermal Free Energies -695.870716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5568 0.2397 -0.3176 0.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4810 -91.8422 -98.2045 0.4598 -0.5093 -2.7035

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