GENERAL INFO

Title: 000096427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -848.435649017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0612 -1.2388 -0.2020 1.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0408 -121.5284 -111.5967 -4.2774 16.4178 -3.0131

JOB |

Energies

Energy Value Units
SCF Done: -848.435605008 Eh
Zero-point correction 0.350028 Eh
Thermal correction to Energy 0.370815 Eh
Thermal correction to Enthalpy 0.371759 Eh
Thermal correction to Gibbs Free Energy 0.300865 Eh
Sum of electronic and zero-point Energies -848.085577 Eh
Sum of electronic and thermal Energies -848.064790 Eh
Sum of electronic and thermal Enthalpies -848.063846 Eh
Sum of electronic and thermal Free Energies -848.134740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0754 1.2407 0.1864 1.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3174 -121.6082 -112.3209 4.2827 -16.3380 -2.9354

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