GENERAL INFO

Title: 000108260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86104
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: -656.730104403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7953 -2.2129 -0.4747 4.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2258 -91.0715 -96.8616 -12.2416 -2.8571 2.0923

JOB |

Energies

Energy Value Units
SCF Done: -656.730073342 Eh
Zero-point correction 0.289728 Eh
Thermal correction to Energy 0.303755 Eh
Thermal correction to Enthalpy 0.304699 Eh
Thermal correction to Gibbs Free Energy 0.247238 Eh
Sum of electronic and zero-point Energies -656.440345 Eh
Sum of electronic and thermal Energies -656.426319 Eh
Sum of electronic and thermal Enthalpies -656.425375 Eh
Sum of electronic and thermal Free Energies -656.482836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7763 2.2934 0.0029 4.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4269 -90.8080 -97.4429 12.9189 0.2562 0.9203

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