GENERAL INFO

Title: 000176780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105418
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: -768.527527658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6993 -1.2562 0.8624 1.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8312 -94.5920 -118.3314 -8.3876 8.8488 1.3608

JOB |

Energies

Energy Value Units
SCF Done: -768.527529393 Eh
Zero-point correction 0.263028 Eh
Thermal correction to Energy 0.277718 Eh
Thermal correction to Enthalpy 0.278662 Eh
Thermal correction to Gibbs Free Energy 0.221189 Eh
Sum of electronic and zero-point Energies -768.264501 Eh
Sum of electronic and thermal Energies -768.249811 Eh
Sum of electronic and thermal Enthalpies -768.248867 Eh
Sum of electronic and thermal Free Energies -768.306341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6933 1.2393 -0.8913 1.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5563 -94.6320 -118.2861 8.0668 -8.9349 0.7652

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