GENERAL INFO

Title: 000076938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -368.064246879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0425 -1.3849 0.5773 1.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0239 -55.7726 -56.2862 -5.6041 2.0806 1.3490

JOB |

Energies

Energy Value Units
SCF Done: -368.064239753 Eh
Zero-point correction 0.215849 Eh
Thermal correction to Energy 0.225780 Eh
Thermal correction to Enthalpy 0.226724 Eh
Thermal correction to Gibbs Free Energy 0.180603 Eh
Sum of electronic and zero-point Energies -367.848391 Eh
Sum of electronic and thermal Energies -367.838459 Eh
Sum of electronic and thermal Enthalpies -367.837515 Eh
Sum of electronic and thermal Free Energies -367.883637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 1.4125 0.5077 1.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6362 -56.3928 -56.1853 -5.5458 -1.7159 -1.4976

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