GENERAL INFO

Title: 000261939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N6
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: -1221.22056603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8361 3.3779 4.3214 9.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3228 -179.1574 -169.6807 26.9638 -7.5327 -11.1911

JOB |

Energies

Energy Value Units
SCF Done: -1221.22060490 Eh
Zero-point correction 0.489918 Eh
Thermal correction to Energy 0.519019 Eh
Thermal correction to Enthalpy 0.519963 Eh
Thermal correction to Gibbs Free Energy 0.428894 Eh
Sum of electronic and zero-point Energies -1220.730687 Eh
Sum of electronic and thermal Energies -1220.701586 Eh
Sum of electronic and thermal Enthalpies -1220.700642 Eh
Sum of electronic and thermal Free Energies -1220.791710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8024 3.0191 -4.6365 9.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0798 -174.9386 -173.2283 -26.5272 -3.6891 13.2793

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