GENERAL INFO

Title: 000248278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O2
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: -1069.58825435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6407 4.7803 5.3465 7.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8847 -144.8285 -146.4347 -13.8806 5.5443 -8.2530

JOB |

Energies

Energy Value Units
SCF Done: -1069.58830833 Eh
Zero-point correction 0.337566 Eh
Thermal correction to Energy 0.358987 Eh
Thermal correction to Enthalpy 0.359931 Eh
Thermal correction to Gibbs Free Energy 0.283111 Eh
Sum of electronic and zero-point Energies -1069.250742 Eh
Sum of electronic and thermal Energies -1069.229321 Eh
Sum of electronic and thermal Enthalpies -1069.228377 Eh
Sum of electronic and thermal Free Energies -1069.305197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5612 4.9032 -3.0471 7.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1132 -157.2470 -139.2819 3.6674 12.3321 1.6590

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