GENERAL INFO

Title: 000187118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 3
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: -918.811430019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9341 2.5667 -0.5708 5.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1841 -110.4485 -128.4496 -6.9004 1.4906 0.1180

JOB |

Energies

Energy Value Units
SCF Done: -918.811466162 Eh
Zero-point correction 0.270533 Eh
Thermal correction to Energy 0.287358 Eh
Thermal correction to Enthalpy 0.288303 Eh
Thermal correction to Gibbs Free Energy 0.226343 Eh
Sum of electronic and zero-point Energies -918.540934 Eh
Sum of electronic and thermal Energies -918.524108 Eh
Sum of electronic and thermal Enthalpies -918.523163 Eh
Sum of electronic and thermal Free Energies -918.585123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0069 2.4733 0.2695 5.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5615 -109.8332 -128.2867 5.8031 0.5569 -0.4182

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