GENERAL INFO

Title: 000015908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -478.591488208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3551 -1.3571 -0.3079 1.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4867 -64.4937 -72.3523 -0.0584 5.9038 0.8283

JOB |

Energies

Energy Value Units
SCF Done: -478.591483615 Eh
Zero-point correction 0.243864 Eh
Thermal correction to Energy 0.258269 Eh
Thermal correction to Enthalpy 0.259213 Eh
Thermal correction to Gibbs Free Energy 0.198413 Eh
Sum of electronic and zero-point Energies -478.347620 Eh
Sum of electronic and thermal Energies -478.333215 Eh
Sum of electronic and thermal Enthalpies -478.332271 Eh
Sum of electronic and thermal Free Energies -478.393071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3719 -1.3734 -0.1970 1.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2023 -65.1191 -71.5631 0.3513 6.8549 0.2748

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