GENERAL INFO

Title: 000265812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O2
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: -772.292700600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4795 0.2882 0.2773 1.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0390 -106.3995 -109.3807 -10.2144 -6.1704 0.2406

JOB |

Energies

Energy Value Units
SCF Done: -772.292777548 Eh
Zero-point correction 0.342880 Eh
Thermal correction to Energy 0.359862 Eh
Thermal correction to Enthalpy 0.360806 Eh
Thermal correction to Gibbs Free Energy 0.299849 Eh
Sum of electronic and zero-point Energies -771.949897 Eh
Sum of electronic and thermal Energies -771.932916 Eh
Sum of electronic and thermal Enthalpies -771.931972 Eh
Sum of electronic and thermal Free Energies -771.992928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4848 0.2919 -0.2373 1.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5241 -106.8634 -109.3764 10.6460 -4.8687 0.2533

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