GENERAL INFO

Title: 000287798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O2
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: -844.869565591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1134 4.7942 -0.8062 5.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6223 -118.6543 -119.7139 16.4744 -3.2846 2.2988

JOB |

Energies

Energy Value Units
SCF Done: -844.869566289 Eh
Zero-point correction 0.290661 Eh
Thermal correction to Energy 0.306031 Eh
Thermal correction to Enthalpy 0.306975 Eh
Thermal correction to Gibbs Free Energy 0.248595 Eh
Sum of electronic and zero-point Energies -844.578905 Eh
Sum of electronic and thermal Energies -844.563535 Eh
Sum of electronic and thermal Enthalpies -844.562591 Eh
Sum of electronic and thermal Free Energies -844.620972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0185 -4.8590 0.7791 5.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2427 -119.8539 -119.6997 -15.8766 3.0585 2.4497

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