GENERAL INFO

Title: 000097514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 N 3
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: -480.977241484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.7006 -1.9108 2.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3905 -70.3592 -73.5153 -0.0038 0.0089 0.9859

JOB |

Energies

Energy Value Units
SCF Done: -480.977240311 Eh
Zero-point correction 0.289342 Eh
Thermal correction to Energy 0.304415 Eh
Thermal correction to Enthalpy 0.305359 Eh
Thermal correction to Gibbs Free Energy 0.245945 Eh
Sum of electronic and zero-point Energies -480.687899 Eh
Sum of electronic and thermal Energies -480.672825 Eh
Sum of electronic and thermal Enthalpies -480.671881 Eh
Sum of electronic and thermal Free Energies -480.731295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.7926 1.8747 2.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3920 -70.3660 -73.8294 0.0000 0.0007 0.6680

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