GENERAL INFO

Title: 000248754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150341
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: -687.300711270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8879 -1.6629 -0.8546 4.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3348 -89.7065 -100.2164 -6.3157 -0.2913 1.3892

JOB |

Energies

Energy Value Units
SCF Done: -687.300659100 Eh
Zero-point correction 0.311606 Eh
Thermal correction to Energy 0.327195 Eh
Thermal correction to Enthalpy 0.328139 Eh
Thermal correction to Gibbs Free Energy 0.265386 Eh
Sum of electronic and zero-point Energies -686.989053 Eh
Sum of electronic and thermal Energies -686.973465 Eh
Sum of electronic and thermal Enthalpies -686.972520 Eh
Sum of electronic and thermal Free Energies -687.035273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8687 -1.8416 0.5038 4.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8726 -89.7677 -100.3656 7.0131 0.8711 0.6585

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