GENERAL INFO

Title: 000139096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71546
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: -848.409113764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0023 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9867 -112.3087 -126.3967 -9.0818 -0.0052 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -848.409113545 Eh
Zero-point correction 0.353983 Eh
Thermal correction to Energy 0.373516 Eh
Thermal correction to Enthalpy 0.374460 Eh
Thermal correction to Gibbs Free Energy 0.302359 Eh
Sum of electronic and zero-point Energies -848.055131 Eh
Sum of electronic and thermal Energies -848.035597 Eh
Sum of electronic and thermal Enthalpies -848.034653 Eh
Sum of electronic and thermal Free Energies -848.106754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0023 0.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9747 -112.3208 -126.3965 9.0902 -0.0018 0.0010

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