GENERAL INFO

Title: 000265556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N6
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: -908.522993680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6601 0.7144 -1.6014 2.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4695 -113.5362 -118.1745 14.4395 -2.8494 1.3260

JOB |

Energies

Energy Value Units
SCF Done: -908.523041715 Eh
Zero-point correction 0.293939 Eh
Thermal correction to Energy 0.312223 Eh
Thermal correction to Enthalpy 0.313168 Eh
Thermal correction to Gibbs Free Energy 0.246022 Eh
Sum of electronic and zero-point Energies -908.229103 Eh
Sum of electronic and thermal Energies -908.210818 Eh
Sum of electronic and thermal Enthalpies -908.209874 Eh
Sum of electronic and thermal Free Energies -908.277019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7297 -0.8461 1.4574 2.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6044 -116.0283 -117.4368 -13.4093 4.2530 0.2645

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