GENERAL INFO

Title: 000144515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77153
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: -535.017465423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.7422 0.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5586 -77.2285 -73.6331 -0.7924 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -535.017376859 Eh
Zero-point correction 0.282474 Eh
Thermal correction to Energy 0.297191 Eh
Thermal correction to Enthalpy 0.298135 Eh
Thermal correction to Gibbs Free Energy 0.242965 Eh
Sum of electronic and zero-point Energies -534.734903 Eh
Sum of electronic and thermal Energies -534.720186 Eh
Sum of electronic and thermal Enthalpies -534.719241 Eh
Sum of electronic and thermal Free Energies -534.774412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.7413 0.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4219 -77.3678 -73.6083 0.3170 0.0000 -0.0003

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