GENERAL INFO

Title: 000107116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -772.247742535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7410 -0.0625 -1.2911 2.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3177 -107.2261 -105.2267 -1.2204 0.5330 0.6991

JOB |

Energies

Energy Value Units
SCF Done: -772.247724620 Eh
Zero-point correction 0.345619 Eh
Thermal correction to Energy 0.360932 Eh
Thermal correction to Enthalpy 0.361876 Eh
Thermal correction to Gibbs Free Energy 0.303147 Eh
Sum of electronic and zero-point Energies -771.902106 Eh
Sum of electronic and thermal Energies -771.886792 Eh
Sum of electronic and thermal Enthalpies -771.885848 Eh
Sum of electronic and thermal Free Energies -771.944577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7398 0.0375 -1.2937 2.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1779 -107.2598 -105.2392 -1.2183 -0.4926 -0.6930

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