GENERAL INFO

Title: 000216538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N6
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: -947.746383094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2589 -3.0483 -2.1620 4.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9832 -129.2726 -130.5665 11.7093 14.8481 -2.5114

JOB |

Energies

Energy Value Units
SCF Done: -947.746426493 Eh
Zero-point correction 0.323594 Eh
Thermal correction to Energy 0.341610 Eh
Thermal correction to Enthalpy 0.342554 Eh
Thermal correction to Gibbs Free Energy 0.276706 Eh
Sum of electronic and zero-point Energies -947.422833 Eh
Sum of electronic and thermal Energies -947.404817 Eh
Sum of electronic and thermal Enthalpies -947.403873 Eh
Sum of electronic and thermal Free Energies -947.469720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3183 2.9252 -2.2399 4.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8991 -129.0106 -131.7220 10.9000 -14.4001 2.6806

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