GENERAL INFO

Title: 000090599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -770.859459298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0668 0.0031 -1.6331 1.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1609 -104.8092 -110.2682 2.7450 0.3185 -5.4457

JOB |

Energies

Energy Value Units
SCF Done: -770.859488048 Eh
Zero-point correction 0.305035 Eh
Thermal correction to Energy 0.321396 Eh
Thermal correction to Enthalpy 0.322340 Eh
Thermal correction to Gibbs Free Energy 0.261067 Eh
Sum of electronic and zero-point Energies -770.554453 Eh
Sum of electronic and thermal Energies -770.538092 Eh
Sum of electronic and thermal Enthalpies -770.537148 Eh
Sum of electronic and thermal Free Energies -770.598421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0228 0.5233 1.5756 1.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1065 -108.6374 -106.3878 -2.8337 0.4401 -6.0018

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