GENERAL INFO

Title: 000022486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -369.611675577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7354 0.3471 0.0322 7.7432

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0776 -51.3959 -48.5504 -0.3014 0.2195 -0.3109

JOB |

Energies

Energy Value Units
SCF Done: -369.611689827 Eh
Zero-point correction 0.248945 Eh
Thermal correction to Energy 0.260860 Eh
Thermal correction to Enthalpy 0.261805 Eh
Thermal correction to Gibbs Free Energy 0.210902 Eh
Sum of electronic and zero-point Energies -369.362745 Eh
Sum of electronic and thermal Energies -369.350829 Eh
Sum of electronic and thermal Enthalpies -369.349885 Eh
Sum of electronic and thermal Free Energies -369.400788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2190 -0.1023 -0.1549 7.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7086 -51.1206 -48.8187 -0.7715 -0.2379 -0.8829

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