GENERAL INFO

Title: 000003606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1849
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: -848.426634894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.4347 0.0009 0.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3683 -105.6618 -116.2633 0.0334 7.4168 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -848.426672739 Eh
Zero-point correction 0.351747 Eh
Thermal correction to Energy 0.371817 Eh
Thermal correction to Enthalpy 0.372761 Eh
Thermal correction to Gibbs Free Energy 0.302349 Eh
Sum of electronic and zero-point Energies -848.074926 Eh
Sum of electronic and thermal Energies -848.054856 Eh
Sum of electronic and thermal Enthalpies -848.053912 Eh
Sum of electronic and thermal Free Energies -848.124324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.4349 0.0000 0.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9364 -105.5943 -115.6953 0.0018 -6.7903 -0.0002

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