GENERAL INFO

Title: 000018643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: -574.362163997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0051 -1.2279 1.2762 2.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5311 -81.9607 -82.2911 -1.7649 6.4597 -3.1630

JOB |

Energies

Energy Value Units
SCF Done: -574.362163893 Eh
Zero-point correction 0.312306 Eh
Thermal correction to Energy 0.329552 Eh
Thermal correction to Enthalpy 0.330496 Eh
Thermal correction to Gibbs Free Energy 0.265765 Eh
Sum of electronic and zero-point Energies -574.049858 Eh
Sum of electronic and thermal Energies -574.032612 Eh
Sum of electronic and thermal Enthalpies -574.031668 Eh
Sum of electronic and thermal Free Energies -574.096399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0057 1.2515 1.2523 2.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1957 -82.0450 -82.3952 -2.1087 -6.1383 3.2484

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