GENERAL INFO

Title: 000250226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N10
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: -1246.16634494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2141 1.9086 -1.4198 4.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3007 -129.4587 -173.0374 23.6242 7.3165 4.3490

JOB |

Energies

Energy Value Units
SCF Done: -1246.16635131 Eh
Zero-point correction 0.418118 Eh
Thermal correction to Energy 0.445635 Eh
Thermal correction to Enthalpy 0.446579 Eh
Thermal correction to Gibbs Free Energy 0.358847 Eh
Sum of electronic and zero-point Energies -1245.748233 Eh
Sum of electronic and thermal Energies -1245.720716 Eh
Sum of electronic and thermal Enthalpies -1245.719772 Eh
Sum of electronic and thermal Free Energies -1245.807504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1538 -1.7324 1.7774 4.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7293 -130.8936 -174.1585 -23.9882 -4.1570 1.0989

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