GENERAL INFO

Title: 000206038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124372
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: -687.248811711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0162 -0.0229 0.0129 0.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6530 -109.7492 -97.6235 20.0020 14.5172 -12.1688

JOB |

Energies

Energy Value Units
SCF Done: -687.248767243 Eh
Zero-point correction 0.299786 Eh
Thermal correction to Energy 0.318148 Eh
Thermal correction to Enthalpy 0.319093 Eh
Thermal correction to Gibbs Free Energy 0.253961 Eh
Sum of electronic and zero-point Energies -686.948982 Eh
Sum of electronic and thermal Energies -686.930619 Eh
Sum of electronic and thermal Enthalpies -686.929675 Eh
Sum of electronic and thermal Free Energies -686.994806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0188 -0.0215 -0.0118 0.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6664 -112.8910 -100.4704 -17.6253 14.1626 15.5788

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