GENERAL INFO

Title: 000248838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N6
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: -985.862931558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 -0.5708 -0.0024 0.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9274 -112.7556 -128.7423 0.0744 -1.5565 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -985.862927096 Eh
Zero-point correction 0.329038 Eh
Thermal correction to Energy 0.349121 Eh
Thermal correction to Enthalpy 0.350065 Eh
Thermal correction to Gibbs Free Energy 0.276494 Eh
Sum of electronic and zero-point Energies -985.533889 Eh
Sum of electronic and thermal Energies -985.513807 Eh
Sum of electronic and thermal Enthalpies -985.512862 Eh
Sum of electronic and thermal Free Energies -985.586433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5710 0.0006 0.0016 0.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8648 -124.7776 -128.8925 0.0027 -0.0291 -1.3501

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