GENERAL INFO

Title: 000298991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O
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: -993.246693607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8889 -0.6890 -0.5310 2.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6521 -136.7710 -156.3671 -4.3466 27.6366 -0.4109

JOB |

Energies

Energy Value Units
SCF Done: -993.246719432 Eh
Zero-point correction 0.309324 Eh
Thermal correction to Energy 0.329121 Eh
Thermal correction to Enthalpy 0.330065 Eh
Thermal correction to Gibbs Free Energy 0.258956 Eh
Sum of electronic and zero-point Energies -992.937395 Eh
Sum of electronic and thermal Energies -992.917598 Eh
Sum of electronic and thermal Enthalpies -992.916654 Eh
Sum of electronic and thermal Free Energies -992.987764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9490 -0.7020 0.1796 2.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2610 -147.8123 -144.3455 23.6247 17.2583 -8.7916

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