GENERAL INFO

Title: 000220293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O
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: -769.684549018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5991 -0.0807 2.6984 3.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2419 -99.3624 -115.1775 -5.4792 -5.7030 -3.0521

JOB |

Energies

Energy Value Units
SCF Done: -769.684471191 Eh
Zero-point correction 0.283227 Eh
Thermal correction to Energy 0.298227 Eh
Thermal correction to Enthalpy 0.299171 Eh
Thermal correction to Gibbs Free Energy 0.239712 Eh
Sum of electronic and zero-point Energies -769.401244 Eh
Sum of electronic and thermal Energies -769.386244 Eh
Sum of electronic and thermal Enthalpies -769.385300 Eh
Sum of electronic and thermal Free Energies -769.444759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6094 0.2846 -2.6786 3.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9774 -100.5193 -115.3717 4.9499 5.0790 -3.5397

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