GENERAL INFO

Title: 000035080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26709
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: -795.493081539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1680 0.1734 -0.0065 0.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1887 -98.1564 -104.3485 -0.2464 1.4248 1.7816

JOB |

Energies

Energy Value Units
SCF Done: -795.493033437 Eh
Zero-point correction 0.294740 Eh
Thermal correction to Energy 0.313997 Eh
Thermal correction to Enthalpy 0.314941 Eh
Thermal correction to Gibbs Free Energy 0.243576 Eh
Sum of electronic and zero-point Energies -795.198293 Eh
Sum of electronic and thermal Energies -795.179037 Eh
Sum of electronic and thermal Enthalpies -795.178093 Eh
Sum of electronic and thermal Free Energies -795.249458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1610 0.1799 0.0066 0.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1335 -98.0590 -104.5086 0.1594 1.3265 -1.5681

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