GENERAL INFO

Title: 000020575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -368.447571072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7781 -0.1350 -0.0980 2.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8484 -46.8391 -47.9592 0.5159 0.5882 0.1075

JOB |

Energies

Energy Value Units
SCF Done: -368.447586265 Eh
Zero-point correction 0.232091 Eh
Thermal correction to Energy 0.240402 Eh
Thermal correction to Enthalpy 0.241346 Eh
Thermal correction to Gibbs Free Energy 0.200130 Eh
Sum of electronic and zero-point Energies -368.215495 Eh
Sum of electronic and thermal Energies -368.207185 Eh
Sum of electronic and thermal Enthalpies -368.206240 Eh
Sum of electronic and thermal Free Energies -368.247457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5286 0.0841 0.0811 2.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1444 -46.8201 -47.9609 -0.5825 -0.5898 0.0342

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