GENERAL INFO

Title: 000126586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65358
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: -847.225550742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4349 4.3066 0.3122 4.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3588 -120.9588 -119.0277 7.8221 0.1794 5.3739

JOB |

Energies

Energy Value Units
SCF Done: -847.225624167 Eh
Zero-point correction 0.330247 Eh
Thermal correction to Energy 0.348683 Eh
Thermal correction to Enthalpy 0.349628 Eh
Thermal correction to Gibbs Free Energy 0.284958 Eh
Sum of electronic and zero-point Energies -846.895377 Eh
Sum of electronic and thermal Energies -846.876941 Eh
Sum of electronic and thermal Enthalpies -846.875997 Eh
Sum of electronic and thermal Free Energies -846.940666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3553 -4.2589 0.8558 4.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1795 -117.7637 -122.1549 -7.4616 2.3896 5.4580

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