GENERAL INFO

Title: 000110868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 1
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: -580.605276688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0246 -0.9855 0.0429 3.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2479 -78.9387 -86.5812 -1.7940 2.3989 0.7269

JOB |

Energies

Energy Value Units
SCF Done: -580.605264162 Eh
Zero-point correction 0.273304 Eh
Thermal correction to Energy 0.288524 Eh
Thermal correction to Enthalpy 0.289468 Eh
Thermal correction to Gibbs Free Energy 0.229997 Eh
Sum of electronic and zero-point Energies -580.331960 Eh
Sum of electronic and thermal Energies -580.316741 Eh
Sum of electronic and thermal Enthalpies -580.315796 Eh
Sum of electronic and thermal Free Energies -580.375268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0942 0.7292 -0.1174 3.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8146 -78.8716 -86.6943 -0.2938 -2.7501 0.2810

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