GENERAL INFO

Title: 000257998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O
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: -732.818703569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1715 -0.9518 -0.6488 1.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9008 -99.4143 -110.3708 3.0350 0.9789 -1.3875

JOB |

Energies

Energy Value Units
SCF Done: -732.818707872 Eh
Zero-point correction 0.296368 Eh
Thermal correction to Energy 0.314160 Eh
Thermal correction to Enthalpy 0.315104 Eh
Thermal correction to Gibbs Free Energy 0.244978 Eh
Sum of electronic and zero-point Energies -732.522340 Eh
Sum of electronic and thermal Energies -732.504548 Eh
Sum of electronic and thermal Enthalpies -732.503604 Eh
Sum of electronic and thermal Free Energies -732.573730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1808 -0.9799 0.5866 1.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8610 -99.4304 -110.0916 -2.9755 1.2039 1.6561

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