GENERAL INFO

Title: 000147166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 1
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: -768.554607317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5596 2.6746 0.0617 5.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6230 -98.8552 -114.4280 -16.0306 -0.3382 0.2900

JOB |

Energies

Energy Value Units
SCF Done: -768.554608288 Eh
Zero-point correction 0.262190 Eh
Thermal correction to Energy 0.277143 Eh
Thermal correction to Enthalpy 0.278087 Eh
Thermal correction to Gibbs Free Energy 0.219957 Eh
Sum of electronic and zero-point Energies -768.292418 Eh
Sum of electronic and thermal Energies -768.277466 Eh
Sum of electronic and thermal Enthalpies -768.276521 Eh
Sum of electronic and thermal Free Energies -768.334651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5386 2.7108 0.0030 5.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4277 -99.2007 -114.4333 -16.2553 0.0033 -0.0018

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