GENERAL INFO

Title: 000269962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17N3O
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: -1086.59116126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7548 -1.7220 2.0845 12.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0562 -136.2032 -156.5648 -30.3464 3.9162 4.7864

JOB |

Energies

Energy Value Units
SCF Done: -1086.59115996 Eh
Zero-point correction 0.334146 Eh
Thermal correction to Energy 0.354687 Eh
Thermal correction to Enthalpy 0.355632 Eh
Thermal correction to Gibbs Free Energy 0.283574 Eh
Sum of electronic and zero-point Energies -1086.257014 Eh
Sum of electronic and thermal Energies -1086.236472 Eh
Sum of electronic and thermal Enthalpies -1086.235528 Eh
Sum of electronic and thermal Free Energies -1086.307586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6645 2.0247 2.3075 12.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7983 -137.6495 -157.4714 -30.6594 -6.2107 -4.9916

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