GENERAL INFO

Title: 000224068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19N
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: -903.257909882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7829 0.3206 0.0246 5.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8518 -127.2857 -136.3911 0.3604 1.7676 9.5835

JOB |

Energies

Energy Value Units
SCF Done: -903.257877286 Eh
Zero-point correction 0.341130 Eh
Thermal correction to Energy 0.360360 Eh
Thermal correction to Enthalpy 0.361304 Eh
Thermal correction to Gibbs Free Energy 0.292879 Eh
Sum of electronic and zero-point Energies -902.916748 Eh
Sum of electronic and thermal Energies -902.897517 Eh
Sum of electronic and thermal Enthalpies -902.896573 Eh
Sum of electronic and thermal Free Energies -902.964998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7880 0.1231 0.1756 5.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7564 -122.0913 -141.6083 0.9117 -1.0099 4.1067

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