GENERAL INFO

Title: 000185542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -807.994497855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0521 3.1688 -0.4793 3.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7155 -113.9530 -112.6352 -5.8115 0.3879 0.4794

JOB |

Energies

Energy Value Units
SCF Done: -807.994497134 Eh
Zero-point correction 0.307361 Eh
Thermal correction to Energy 0.323061 Eh
Thermal correction to Enthalpy 0.324005 Eh
Thermal correction to Gibbs Free Energy 0.265117 Eh
Sum of electronic and zero-point Energies -807.687137 Eh
Sum of electronic and thermal Energies -807.671436 Eh
Sum of electronic and thermal Enthalpies -807.670492 Eh
Sum of electronic and thermal Free Energies -807.729380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0602 3.1747 0.3997 3.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4066 -113.5487 -112.6093 5.3593 0.1699 -0.4082

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