GENERAL INFO

Title: 000114871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -994.843730636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3775 0.7833 -0.3110 3.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5543 -124.2825 -139.1451 -5.4199 4.7442 0.8256

JOB |

Energies

Energy Value Units
SCF Done: -994.843718490 Eh
Zero-point correction 0.282463 Eh
Thermal correction to Energy 0.299555 Eh
Thermal correction to Enthalpy 0.300499 Eh
Thermal correction to Gibbs Free Energy 0.238993 Eh
Sum of electronic and zero-point Energies -994.561255 Eh
Sum of electronic and thermal Energies -994.544163 Eh
Sum of electronic and thermal Enthalpies -994.543219 Eh
Sum of electronic and thermal Free Energies -994.604725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3597 -0.8468 -0.3363 3.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1303 -124.4993 -139.1969 -5.2315 -4.4692 -0.9005

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