GENERAL INFO

Title: 000286709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O
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: -735.205559332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7360 -3.6000 0.1142 5.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7662 -114.0704 -114.2677 9.4382 -0.2564 -0.0368

JOB |

Energies

Energy Value Units
SCF Done: -735.205582471 Eh
Zero-point correction 0.340359 Eh
Thermal correction to Energy 0.359830 Eh
Thermal correction to Enthalpy 0.360774 Eh
Thermal correction to Gibbs Free Energy 0.288913 Eh
Sum of electronic and zero-point Energies -734.865223 Eh
Sum of electronic and thermal Energies -734.845752 Eh
Sum of electronic and thermal Enthalpies -734.844808 Eh
Sum of electronic and thermal Free Energies -734.916670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6814 -3.6576 -0.0065 5.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9718 -114.4959 -114.2695 8.0024 -0.0036 -0.1427

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