GENERAL INFO

Title: 000153037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 N 1 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: -1011.78451860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9892 0.1558 -0.6474 2.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3062 -131.8495 -141.5627 -13.7008 -0.9888 -0.1763

JOB |

Energies

Energy Value Units
SCF Done: -1011.78452413 Eh
Zero-point correction 0.277844 Eh
Thermal correction to Energy 0.294729 Eh
Thermal correction to Enthalpy 0.295673 Eh
Thermal correction to Gibbs Free Energy 0.233337 Eh
Sum of electronic and zero-point Energies -1011.506680 Eh
Sum of electronic and thermal Energies -1011.489795 Eh
Sum of electronic and thermal Enthalpies -1011.488851 Eh
Sum of electronic and thermal Free Energies -1011.551187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9883 0.1536 -0.6503 2.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2893 -131.7643 -141.5580 -13.7884 -0.7843 -0.3149

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