GENERAL INFO

Title: 000186026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -656.747816246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2123 1.3145 0.2878 1.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5318 -84.8035 -101.4022 -7.5087 -1.3462 2.1435

JOB |

Energies

Energy Value Units
SCF Done: -656.747832031 Eh
Zero-point correction 0.287194 Eh
Thermal correction to Energy 0.302916 Eh
Thermal correction to Enthalpy 0.303860 Eh
Thermal correction to Gibbs Free Energy 0.243846 Eh
Sum of electronic and zero-point Energies -656.460638 Eh
Sum of electronic and thermal Energies -656.444917 Eh
Sum of electronic and thermal Enthalpies -656.443972 Eh
Sum of electronic and thermal Free Energies -656.503986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2166 -1.2877 0.3871 1.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5997 -85.1204 -100.9668 -7.4051 2.0392 -3.4302

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