GENERAL INFO

Title: 000198944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 6
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: -1179.67703534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0450 0.0531 -0.8051 2.1984

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7185 -137.3201 -168.9736 4.7146 -2.8137 -0.7954

JOB |

Energies

Energy Value Units
SCF Done: -1179.67704378 Eh
Zero-point correction 0.421491 Eh
Thermal correction to Energy 0.447682 Eh
Thermal correction to Enthalpy 0.448626 Eh
Thermal correction to Gibbs Free Energy 0.363707 Eh
Sum of electronic and zero-point Energies -1179.255553 Eh
Sum of electronic and thermal Energies -1179.229362 Eh
Sum of electronic and thermal Enthalpies -1179.228418 Eh
Sum of electronic and thermal Free Energies -1179.313337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0383 -0.0525 0.8223 2.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8978 -137.1954 -169.0929 -5.4355 2.0231 0.1317

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