GENERAL INFO

Title: 000250833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32N6
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: -1184.43068497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0559 0.1090 -0.0032 0.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2635 -128.9884 -168.6893 0.8524 -7.2132 11.9872

JOB |

Energies

Energy Value Units
SCF Done: -1184.43074701 Eh
Zero-point correction 0.508775 Eh
Thermal correction to Energy 0.538953 Eh
Thermal correction to Enthalpy 0.539897 Eh
Thermal correction to Gibbs Free Energy 0.445178 Eh
Sum of electronic and zero-point Energies -1183.921972 Eh
Sum of electronic and thermal Energies -1183.891794 Eh
Sum of electronic and thermal Enthalpies -1183.890850 Eh
Sum of electronic and thermal Free Energies -1183.985569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0437 -0.1065 -0.0413 0.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5239 -125.5103 -172.9084 -1.5783 1.7566 1.7527

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