GENERAL INFO

Title: 000298495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17N3O2
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: -1161.70637213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5285 1.0791 0.3760 8.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7159 -157.7125 -161.2597 -3.9230 1.8063 1.2294

JOB |

Energies

Energy Value Units
SCF Done: -1161.70641645 Eh
Zero-point correction 0.336157 Eh
Thermal correction to Energy 0.358832 Eh
Thermal correction to Enthalpy 0.359777 Eh
Thermal correction to Gibbs Free Energy 0.282206 Eh
Sum of electronic and zero-point Energies -1161.370260 Eh
Sum of electronic and thermal Energies -1161.347584 Eh
Sum of electronic and thermal Enthalpies -1161.346640 Eh
Sum of electronic and thermal Free Energies -1161.424210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5258 1.1564 0.1352 8.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5686 -157.6308 -161.4960 -3.6280 0.4369 0.9553

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