GENERAL INFO

Title: 000257426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O3
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: -919.998199484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9650 -0.9899 0.2724 2.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8976 -117.4476 -125.2493 5.5354 -10.7363 0.0225

JOB |

Energies

Energy Value Units
SCF Done: -919.998215893 Eh
Zero-point correction 0.290129 Eh
Thermal correction to Energy 0.308714 Eh
Thermal correction to Enthalpy 0.309658 Eh
Thermal correction to Gibbs Free Energy 0.242847 Eh
Sum of electronic and zero-point Energies -919.708087 Eh
Sum of electronic and thermal Energies -919.689502 Eh
Sum of electronic and thermal Enthalpies -919.688558 Eh
Sum of electronic and thermal Free Energies -919.755369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8787 1.1659 0.1606 2.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3096 -118.4979 -125.4228 5.5063 9.0846 -1.9275

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