GENERAL INFO

Title: 000130233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -847.254845279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4850 -0.6874 0.0237 5.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5288 -102.2102 -121.8994 -11.7401 0.7502 -1.0054

JOB |

Energies

Energy Value Units
SCF Done: -847.254844097 Eh
Zero-point correction 0.331030 Eh
Thermal correction to Energy 0.348612 Eh
Thermal correction to Enthalpy 0.349557 Eh
Thermal correction to Gibbs Free Energy 0.287105 Eh
Sum of electronic and zero-point Energies -846.923814 Eh
Sum of electronic and thermal Energies -846.906232 Eh
Sum of electronic and thermal Enthalpies -846.905287 Eh
Sum of electronic and thermal Free Energies -846.967739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4812 -0.7179 -0.0020 5.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1072 -102.3043 -121.9099 -11.9114 0.6007 -0.8828

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