GENERAL INFO

Title: 000237462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144483
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: -772.281991962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9827 -1.1230 -0.6090 2.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8812 -110.3479 -105.6968 4.4461 2.7855 -2.8781

JOB |

Energies

Energy Value Units
SCF Done: -772.281827516 Eh
Zero-point correction 0.341518 Eh
Thermal correction to Energy 0.359614 Eh
Thermal correction to Enthalpy 0.360558 Eh
Thermal correction to Gibbs Free Energy 0.293792 Eh
Sum of electronic and zero-point Energies -771.940309 Eh
Sum of electronic and thermal Energies -771.922213 Eh
Sum of electronic and thermal Enthalpies -771.921269 Eh
Sum of electronic and thermal Free Energies -771.988035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0166 0.5000 -1.1180 2.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7520 -105.8562 -110.4301 1.5652 -4.0686 3.0506

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