GENERAL INFO

Title: 000043385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -919.798295227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2448 -0.7830 -0.4684 0.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4275 -110.2484 -136.0221 0.4273 5.5395 4.1610

JOB |

Energies

Energy Value Units
SCF Done: -919.798295381 Eh
Zero-point correction 0.279469 Eh
Thermal correction to Energy 0.295793 Eh
Thermal correction to Enthalpy 0.296737 Eh
Thermal correction to Gibbs Free Energy 0.236573 Eh
Sum of electronic and zero-point Energies -919.518827 Eh
Sum of electronic and thermal Energies -919.502503 Eh
Sum of electronic and thermal Enthalpies -919.501559 Eh
Sum of electronic and thermal Free Energies -919.561723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2483 0.7797 -0.4721 0.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4489 -110.1712 -135.9541 0.3705 -5.5792 -4.3548

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