GENERAL INFO

Title: 000212788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125198
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: -1026.23155885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2913 4.2708 2.2562 8.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1563 -134.7133 -138.2625 12.5880 13.0598 5.4601

JOB |

Energies

Energy Value Units
SCF Done: -1026.23157090 Eh
Zero-point correction 0.379443 Eh
Thermal correction to Energy 0.400117 Eh
Thermal correction to Enthalpy 0.401061 Eh
Thermal correction to Gibbs Free Energy 0.326601 Eh
Sum of electronic and zero-point Energies -1025.852128 Eh
Sum of electronic and thermal Energies -1025.831454 Eh
Sum of electronic and thermal Enthalpies -1025.830510 Eh
Sum of electronic and thermal Free Energies -1025.904970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2564 4.8783 0.1973 8.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1452 -131.2927 -141.8190 -18.1113 4.3954 -1.8122

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