GENERAL INFO

Title: 000183625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113216
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: -771.108376106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9454 1.5038 1.6984 2.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9343 -91.2679 -109.7009 -2.8918 -3.6265 -3.0756

JOB |

Energies

Energy Value Units
SCF Done: -771.108348880 Eh
Zero-point correction 0.318637 Eh
Thermal correction to Energy 0.337124 Eh
Thermal correction to Enthalpy 0.338068 Eh
Thermal correction to Gibbs Free Energy 0.271104 Eh
Sum of electronic and zero-point Energies -770.789712 Eh
Sum of electronic and thermal Energies -770.771225 Eh
Sum of electronic and thermal Enthalpies -770.770281 Eh
Sum of electronic and thermal Free Energies -770.837245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0619 1.2359 1.8400 2.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6322 -91.3761 -109.7745 -3.6902 -3.6251 -1.4249

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