GENERAL INFO

Title: 000294599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N6
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: -1025.03185184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3127 -1.7642 1.4983 4.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8967 -113.8533 -138.8745 -10.6575 -11.0413 12.2623

JOB |

Energies

Energy Value Units
SCF Done: -1025.03184763 Eh
Zero-point correction 0.352410 Eh
Thermal correction to Energy 0.374715 Eh
Thermal correction to Enthalpy 0.375659 Eh
Thermal correction to Gibbs Free Energy 0.298465 Eh
Sum of electronic and zero-point Energies -1024.679437 Eh
Sum of electronic and thermal Energies -1024.657132 Eh
Sum of electronic and thermal Enthalpies -1024.656188 Eh
Sum of electronic and thermal Free Energies -1024.733382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1910 -3.1026 1.3810 4.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0090 -123.9178 -144.7014 -7.2376 -6.3006 1.6671

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