GENERAL INFO

Title: 000048884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 6
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: -910.867540990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2246 -1.5851 -1.4767 2.4885

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1829 -123.4458 -128.5578 10.5776 12.8577 -0.7188

JOB |

Energies

Energy Value Units
SCF Done: -910.867377557 Eh
Zero-point correction 0.334567 Eh
Thermal correction to Energy 0.355002 Eh
Thermal correction to Enthalpy 0.355946 Eh
Thermal correction to Gibbs Free Energy 0.283597 Eh
Sum of electronic and zero-point Energies -910.532810 Eh
Sum of electronic and thermal Energies -910.512376 Eh
Sum of electronic and thermal Enthalpies -910.511432 Eh
Sum of electronic and thermal Free Energies -910.583780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9176 1.8820 -1.3451 2.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6062 -119.4434 -128.7095 14.2186 -11.7837 -0.7271

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