GENERAL INFO

Title: 000042280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -810.399851189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3995 1.4755 -0.0052 1.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9767 -110.5493 -111.3216 5.7493 1.9582 -1.5230

JOB |

Energies

Energy Value Units
SCF Done: -810.399817961 Eh
Zero-point correction 0.350481 Eh
Thermal correction to Energy 0.367583 Eh
Thermal correction to Enthalpy 0.368527 Eh
Thermal correction to Gibbs Free Energy 0.307703 Eh
Sum of electronic and zero-point Energies -810.049337 Eh
Sum of electronic and thermal Energies -810.032235 Eh
Sum of electronic and thermal Enthalpies -810.031291 Eh
Sum of electronic and thermal Free Energies -810.092115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4035 1.4715 -0.0879 1.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8795 -110.3468 -111.5385 -5.4040 2.3473 1.5071

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