GENERAL INFO

Title: 000090497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57326
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: -480.995785131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2348 0.3118 0.9432 1.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9245 -73.5088 -69.2400 4.8665 -1.1274 -2.4944

JOB |

Energies

Energy Value Units
SCF Done: -480.995745708 Eh
Zero-point correction 0.290505 Eh
Thermal correction to Energy 0.305788 Eh
Thermal correction to Enthalpy 0.306732 Eh
Thermal correction to Gibbs Free Energy 0.246444 Eh
Sum of electronic and zero-point Energies -480.705240 Eh
Sum of electronic and thermal Energies -480.689958 Eh
Sum of electronic and thermal Enthalpies -480.689014 Eh
Sum of electronic and thermal Free Energies -480.749302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2228 0.2182 0.9715 1.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6021 -73.3219 -69.8054 4.6771 -0.6506 -2.7232

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