GENERAL INFO

Title: 000058492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -533.923779983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8378 1.4913 0.9179 2.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3214 -72.8810 -74.1720 5.1202 4.1977 2.8791

JOB |

Energies

Energy Value Units
SCF Done: -533.923762063 Eh
Zero-point correction 0.265557 Eh
Thermal correction to Energy 0.278911 Eh
Thermal correction to Enthalpy 0.279855 Eh
Thermal correction to Gibbs Free Energy 0.224588 Eh
Sum of electronic and zero-point Energies -533.658205 Eh
Sum of electronic and thermal Energies -533.644851 Eh
Sum of electronic and thermal Enthalpies -533.643907 Eh
Sum of electronic and thermal Free Energies -533.699174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8405 1.5393 0.8282 2.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3327 -72.7385 -74.4949 5.3714 3.6009 2.7392

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