GENERAL INFO

Title: 000263979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167282
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: -772.315712785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4023 -2.2705 -1.2303 3.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5143 -106.5691 -105.9223 -15.6567 8.0670 -0.3785

JOB |

Energies

Energy Value Units
SCF Done: -772.315673739 Eh
Zero-point correction 0.344147 Eh
Thermal correction to Energy 0.360921 Eh
Thermal correction to Enthalpy 0.361865 Eh
Thermal correction to Gibbs Free Energy 0.299795 Eh
Sum of electronic and zero-point Energies -771.971527 Eh
Sum of electronic and thermal Energies -771.954753 Eh
Sum of electronic and thermal Enthalpies -771.953808 Eh
Sum of electronic and thermal Free Energies -772.015879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4298 2.2398 -1.2328 3.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3458 -106.8290 -105.8716 -16.3231 -7.9767 0.2467

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