GENERAL INFO

Title: 000298893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188535
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: -810.381462553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3849 1.2481 0.4870 1.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4132 -115.5292 -111.4963 8.9463 0.1759 -1.9199

JOB |

Energies

Energy Value Units
SCF Done: -810.381443381 Eh
Zero-point correction 0.346391 Eh
Thermal correction to Energy 0.366009 Eh
Thermal correction to Enthalpy 0.366953 Eh
Thermal correction to Gibbs Free Energy 0.298137 Eh
Sum of electronic and zero-point Energies -810.035052 Eh
Sum of electronic and thermal Energies -810.015434 Eh
Sum of electronic and thermal Enthalpies -810.014490 Eh
Sum of electronic and thermal Free Energies -810.083306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5171 0.8673 -0.9613 1.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8668 -110.7017 -113.4188 -9.1962 3.8054 2.1698

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