GENERAL INFO

Title: 000279231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N3
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: -976.892353586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2268 1.3852 1.1553 5.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0028 -133.0196 -150.2921 0.5016 10.5759 7.8879

JOB |

Energies

Energy Value Units
SCF Done: -976.892241273 Eh
Zero-point correction 0.385557 Eh
Thermal correction to Energy 0.409236 Eh
Thermal correction to Enthalpy 0.410180 Eh
Thermal correction to Gibbs Free Energy 0.327842 Eh
Sum of electronic and zero-point Energies -976.506684 Eh
Sum of electronic and thermal Energies -976.483005 Eh
Sum of electronic and thermal Enthalpies -976.482061 Eh
Sum of electronic and thermal Free Energies -976.564399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0835 1.7638 -1.2711 5.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3181 -133.0632 -150.6418 -3.5680 11.2946 -7.2060

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