GENERAL INFO

Title: 000081020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 4
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: -535.077612641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5268 0.2688 0.9229 1.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2795 -72.5499 -76.1754 -13.8553 7.2379 1.0649

JOB |

Energies

Energy Value Units
SCF Done: -535.077624295 Eh
Zero-point correction 0.287549 Eh
Thermal correction to Energy 0.301826 Eh
Thermal correction to Enthalpy 0.302770 Eh
Thermal correction to Gibbs Free Energy 0.246041 Eh
Sum of electronic and zero-point Energies -534.790075 Eh
Sum of electronic and thermal Energies -534.775798 Eh
Sum of electronic and thermal Enthalpies -534.774854 Eh
Sum of electronic and thermal Free Energies -534.831583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5225 -0.2443 0.9321 1.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6894 -73.0644 -76.2498 -14.0170 -6.9803 -1.3387

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