GENERAL INFO

Title: 000182785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3
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: -1013.85028435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8539 3.7157 -0.5166 6.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5732 -146.9470 -149.5858 7.8184 -0.4071 -6.1344

JOB |

Energies

Energy Value Units
SCF Done: -1013.85034071 Eh
Zero-point correction 0.373952 Eh
Thermal correction to Energy 0.395461 Eh
Thermal correction to Enthalpy 0.396405 Eh
Thermal correction to Gibbs Free Energy 0.322546 Eh
Sum of electronic and zero-point Energies -1013.476389 Eh
Sum of electronic and thermal Energies -1013.454880 Eh
Sum of electronic and thermal Enthalpies -1013.453936 Eh
Sum of electronic and thermal Free Energies -1013.527795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8116 -3.8093 0.2255 6.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0649 -145.9994 -150.7904 -8.4892 -1.3981 -5.7930

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