GENERAL INFO

Title: 000187400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -771.135062948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3974 -2.6361 -0.2227 2.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0874 -100.9102 -115.4141 11.6543 4.0717 1.4876

JOB |

Energies

Energy Value Units
SCF Done: -771.135059141 Eh
Zero-point correction 0.318402 Eh
Thermal correction to Energy 0.336427 Eh
Thermal correction to Enthalpy 0.337371 Eh
Thermal correction to Gibbs Free Energy 0.272229 Eh
Sum of electronic and zero-point Energies -770.816657 Eh
Sum of electronic and thermal Energies -770.798632 Eh
Sum of electronic and thermal Enthalpies -770.797688 Eh
Sum of electronic and thermal Free Energies -770.862830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3800 2.6357 -0.2560 2.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9750 -101.0911 -115.2428 11.3159 -4.5541 -1.7946

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