GENERAL INFO

Title: 000274388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O2
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: -808.001272308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0722 -1.3730 -0.1680 1.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3439 -121.5344 -100.2752 -4.9616 3.4183 -1.9825

JOB |

Energies

Energy Value Units
SCF Done: -808.001241806 Eh
Zero-point correction 0.303292 Eh
Thermal correction to Energy 0.320942 Eh
Thermal correction to Enthalpy 0.321886 Eh
Thermal correction to Gibbs Free Energy 0.254768 Eh
Sum of electronic and zero-point Energies -807.697950 Eh
Sum of electronic and thermal Energies -807.680300 Eh
Sum of electronic and thermal Enthalpies -807.679356 Eh
Sum of electronic and thermal Free Energies -807.746474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1243 1.3785 0.0681 1.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1173 -119.8726 -100.8903 6.5644 -4.3047 -0.4919

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