GENERAL INFO

Title: 000246941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151322
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: -993.180420924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9812 6.1153 0.8444 6.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7682 -145.4910 -131.6485 3.4066 7.2839 1.7803

JOB |

Energies

Energy Value Units
SCF Done: -993.180439503 Eh
Zero-point correction 0.308010 Eh
Thermal correction to Energy 0.328623 Eh
Thermal correction to Enthalpy 0.329567 Eh
Thermal correction to Gibbs Free Energy 0.256853 Eh
Sum of electronic and zero-point Energies -992.872430 Eh
Sum of electronic and thermal Energies -992.851817 Eh
Sum of electronic and thermal Enthalpies -992.850873 Eh
Sum of electronic and thermal Free Energies -992.923587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7046 6.1583 1.3288 6.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8992 -141.9505 -134.4772 -6.3757 5.5873 -6.2025

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