GENERAL INFO

Title: 000094344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -795.398981071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3467 0.2177 -1.4537 1.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7464 -90.1559 -106.7359 0.6133 4.5252 5.5868

JOB |

Energies

Energy Value Units
SCF Done: -795.398972081 Eh
Zero-point correction 0.292576 Eh
Thermal correction to Energy 0.311097 Eh
Thermal correction to Enthalpy 0.312041 Eh
Thermal correction to Gibbs Free Energy 0.244876 Eh
Sum of electronic and zero-point Energies -795.106396 Eh
Sum of electronic and thermal Energies -795.087875 Eh
Sum of electronic and thermal Enthalpies -795.086931 Eh
Sum of electronic and thermal Free Energies -795.154096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2061 0.4004 1.4415 1.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9797 -93.2745 -107.2584 0.7825 5.0817 4.2748

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