GENERAL INFO

Title: 000026498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -573.182686622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2493 1.4236 0.6074 2.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1966 -78.8687 -80.9714 -3.3269 -5.2955 2.4236

JOB |

Energies

Energy Value Units
SCF Done: -573.182691661 Eh
Zero-point correction 0.293958 Eh
Thermal correction to Energy 0.308678 Eh
Thermal correction to Enthalpy 0.309622 Eh
Thermal correction to Gibbs Free Energy 0.251008 Eh
Sum of electronic and zero-point Energies -572.888734 Eh
Sum of electronic and thermal Energies -572.874014 Eh
Sum of electronic and thermal Enthalpies -572.873070 Eh
Sum of electronic and thermal Free Energies -572.931684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2705 -1.3885 0.6099 2.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2561 -79.0056 -80.9361 -2.9006 5.4129 -2.3490

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