GENERAL INFO

Title: 000216530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N6
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: -1178.46203086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1491 3.2736 -1.2927 4.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3431 -162.5232 -155.0653 21.6169 -5.1302 -0.5856

JOB |

Energies

Energy Value Units
SCF Done: -1178.46189349 Eh
Zero-point correction 0.403125 Eh
Thermal correction to Energy 0.424856 Eh
Thermal correction to Enthalpy 0.425800 Eh
Thermal correction to Gibbs Free Energy 0.350534 Eh
Sum of electronic and zero-point Energies -1178.058768 Eh
Sum of electronic and thermal Energies -1178.037038 Eh
Sum of electronic and thermal Enthalpies -1178.036094 Eh
Sum of electronic and thermal Free Energies -1178.111359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2065 -3.3257 1.0407 4.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5707 -163.4044 -155.0814 -20.8897 3.9010 -1.5198

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