GENERAL INFO

Title: 000236961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O
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: -770.930612315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8522 1.5968 -0.0105 2.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9630 -107.2661 -119.0268 0.4311 0.1743 -0.1118

JOB |

Energies

Energy Value Units
SCF Done: -770.930607404 Eh
Zero-point correction 0.304937 Eh
Thermal correction to Energy 0.321061 Eh
Thermal correction to Enthalpy 0.322006 Eh
Thermal correction to Gibbs Free Energy 0.262685 Eh
Sum of electronic and zero-point Energies -770.625671 Eh
Sum of electronic and thermal Energies -770.609546 Eh
Sum of electronic and thermal Enthalpies -770.608602 Eh
Sum of electronic and thermal Free Energies -770.667923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8381 -1.6131 -0.0001 2.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4268 -107.3411 -119.0288 -0.3602 -0.0006 -0.0037

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