GENERAL INFO

Title: 000248753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N4
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: -687.299039083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6485 -3.2777 -1.0279 3.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3523 -96.4546 -100.3859 -13.4051 1.8549 -0.8374

JOB |

Energies

Energy Value Units
SCF Done: -687.299033483 Eh
Zero-point correction 0.311429 Eh
Thermal correction to Energy 0.327053 Eh
Thermal correction to Enthalpy 0.327997 Eh
Thermal correction to Gibbs Free Energy 0.265743 Eh
Sum of electronic and zero-point Energies -686.987605 Eh
Sum of electronic and thermal Energies -686.971980 Eh
Sum of electronic and thermal Enthalpies -686.971036 Eh
Sum of electronic and thermal Free Energies -687.033290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6446 -3.4311 0.1995 3.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8688 -97.0862 -99.9764 13.4280 4.7689 1.1795

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