GENERAL INFO

Title: 000279289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O2
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: -810.375174804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9532 -0.6011 -0.1475 1.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2164 -108.8366 -113.4250 2.2371 -2.7467 3.7925

JOB |

Energies

Energy Value Units
SCF Done: -810.375165009 Eh
Zero-point correction 0.348745 Eh
Thermal correction to Energy 0.365841 Eh
Thermal correction to Enthalpy 0.366785 Eh
Thermal correction to Gibbs Free Energy 0.305697 Eh
Sum of electronic and zero-point Energies -810.026420 Eh
Sum of electronic and thermal Energies -810.009324 Eh
Sum of electronic and thermal Enthalpies -810.008380 Eh
Sum of electronic and thermal Free Energies -810.069468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9709 -0.5744 -0.1403 1.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1682 -108.5594 -113.5324 2.0499 -2.9409 3.6299

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