GENERAL INFO

Title: 000081029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 O 2
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: -809.200108666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0110 0.0071 1.4679 1.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9686 -94.9647 -116.8549 11.6893 -0.1699 -0.1692

JOB |

Energies

Energy Value Units
SCF Done: -809.200054868 Eh
Zero-point correction 0.321205 Eh
Thermal correction to Energy 0.339795 Eh
Thermal correction to Enthalpy 0.340739 Eh
Thermal correction to Gibbs Free Energy 0.274161 Eh
Sum of electronic and zero-point Energies -808.878850 Eh
Sum of electronic and thermal Energies -808.860260 Eh
Sum of electronic and thermal Enthalpies -808.859315 Eh
Sum of electronic and thermal Free Energies -808.925894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 0.0010 -1.4677 1.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4584 -96.4725 -116.8899 -11.8500 -0.0094 0.0043

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