GENERAL INFO

Title: 000123300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91446
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: -535.044696625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 -0.9520 0.0407 0.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6477 -78.3764 -73.3569 -0.1519 0.0533 0.2127

JOB |

Energies

Energy Value Units
SCF Done: -535.044699862 Eh
Zero-point correction 0.282018 Eh
Thermal correction to Energy 0.297894 Eh
Thermal correction to Enthalpy 0.298838 Eh
Thermal correction to Gibbs Free Energy 0.238136 Eh
Sum of electronic and zero-point Energies -534.762682 Eh
Sum of electronic and thermal Energies -534.746806 Eh
Sum of electronic and thermal Enthalpies -534.745861 Eh
Sum of electronic and thermal Free Energies -534.806563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 0.0025 0.9530 0.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6530 -73.3410 -78.3507 0.2318 0.0108 -0.0113

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