GENERAL INFO

Title: 000216526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N6
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: -1026.24162086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9840 2.4295 -2.6287 4.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2080 -142.5093 -142.1370 13.1293 -21.4223 -2.9839

JOB |

Energies

Energy Value Units
SCF Done: -1026.24164219 Eh
Zero-point correction 0.379343 Eh
Thermal correction to Energy 0.400097 Eh
Thermal correction to Enthalpy 0.401041 Eh
Thermal correction to Gibbs Free Energy 0.326816 Eh
Sum of electronic and zero-point Energies -1025.862300 Eh
Sum of electronic and thermal Energies -1025.841546 Eh
Sum of electronic and thermal Enthalpies -1025.840601 Eh
Sum of electronic and thermal Free Energies -1025.914826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9971 3.4935 -0.7435 4.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9016 -139.7898 -144.8524 23.1068 -10.2906 -1.4713

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