GENERAL INFO

Title: 000063514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 3 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: -1161.74479795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7015 0.1805 2.6117 2.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7684 -155.7486 -148.4816 17.9581 -3.3651 4.7872

JOB |

Energies

Energy Value Units
SCF Done: -1161.74469130 Eh
Zero-point correction 0.336018 Eh
Thermal correction to Energy 0.358344 Eh
Thermal correction to Enthalpy 0.359288 Eh
Thermal correction to Gibbs Free Energy 0.281818 Eh
Sum of electronic and zero-point Energies -1161.408673 Eh
Sum of electronic and thermal Energies -1161.386347 Eh
Sum of electronic and thermal Enthalpies -1161.385403 Eh
Sum of electronic and thermal Free Energies -1161.462873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6596 0.2844 2.6130 2.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7063 -150.8021 -148.6284 17.1917 -4.1550 4.2173

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