GENERAL INFO

Title: 000077267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 O 2
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: -842.490352430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1322 5.0392 -0.6868 6.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0885 -105.4892 -120.3552 3.1307 1.2226 -1.7430

JOB |

Energies

Energy Value Units
SCF Done: -842.490393922 Eh
Zero-point correction 0.245456 Eh
Thermal correction to Energy 0.260306 Eh
Thermal correction to Enthalpy 0.261251 Eh
Thermal correction to Gibbs Free Energy 0.203869 Eh
Sum of electronic and zero-point Energies -842.244938 Eh
Sum of electronic and thermal Energies -842.230088 Eh
Sum of electronic and thermal Enthalpies -842.229143 Eh
Sum of electronic and thermal Free Energies -842.286525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4289 -4.8290 -0.0007 6.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0221 -104.3533 -120.6345 3.7740 0.0340 -0.0185

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