GENERAL INFO

Title: 000025191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14
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: -807.577837974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1750 0.5406 0.0000 0.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7376 -101.5946 -130.1382 0.8542 0.0007 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -807.577822982 Eh
Zero-point correction 0.277750 Eh
Thermal correction to Energy 0.291416 Eh
Thermal correction to Enthalpy 0.292360 Eh
Thermal correction to Gibbs Free Energy 0.238335 Eh
Sum of electronic and zero-point Energies -807.300073 Eh
Sum of electronic and thermal Energies -807.286407 Eh
Sum of electronic and thermal Enthalpies -807.285463 Eh
Sum of electronic and thermal Free Energies -807.339488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1937 0.5344 0.0000 0.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6804 -101.7081 -130.1385 0.9109 0.0006 -0.0029

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