GENERAL INFO

Title: 000061454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44818
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: -772.319270681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6403 2.0307 -0.0967 2.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6416 -109.9526 -112.3461 -3.1092 -0.0548 -0.4150

JOB |

Energies

Energy Value Units
SCF Done: -772.319294309 Eh
Zero-point correction 0.340098 Eh
Thermal correction to Energy 0.359835 Eh
Thermal correction to Enthalpy 0.360780 Eh
Thermal correction to Gibbs Free Energy 0.287508 Eh
Sum of electronic and zero-point Energies -771.979196 Eh
Sum of electronic and thermal Energies -771.959459 Eh
Sum of electronic and thermal Enthalpies -771.958515 Eh
Sum of electronic and thermal Free Energies -772.031786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6349 2.0347 0.0145 2.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1873 -109.9781 -112.3754 3.9199 -0.1463 0.3610

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