GENERAL INFO

Title: 000259315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17NO2
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: -1052.38578058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3959 -2.5820 -2.0700 3.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0965 -138.4398 -146.6013 9.8032 3.6792 -2.7855

JOB |

Energies

Energy Value Units
SCF Done: -1052.38577269 Eh
Zero-point correction 0.330247 Eh
Thermal correction to Energy 0.349302 Eh
Thermal correction to Enthalpy 0.350247 Eh
Thermal correction to Gibbs Free Energy 0.282206 Eh
Sum of electronic and zero-point Energies -1052.055526 Eh
Sum of electronic and thermal Energies -1052.036470 Eh
Sum of electronic and thermal Enthalpies -1052.035526 Eh
Sum of electronic and thermal Free Energies -1052.103566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3532 2.7626 1.8537 3.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3707 -139.3876 -145.5841 -9.9528 -3.4717 -3.1599

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