GENERAL INFO

Title: 000212805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N6
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: -986.981771288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8532 2.7146 1.3945 8.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4067 -120.9965 -138.0717 7.2895 11.4079 1.9352

JOB |

Energies

Energy Value Units
SCF Done: -986.981749981 Eh
Zero-point correction 0.351744 Eh
Thermal correction to Energy 0.371223 Eh
Thermal correction to Enthalpy 0.372167 Eh
Thermal correction to Gibbs Free Energy 0.299046 Eh
Sum of electronic and zero-point Energies -986.630006 Eh
Sum of electronic and thermal Energies -986.610527 Eh
Sum of electronic and thermal Enthalpies -986.609583 Eh
Sum of electronic and thermal Free Energies -986.682704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8395 2.9304 0.9748 8.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2930 -120.7707 -138.0503 9.2140 9.6701 -0.1825

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