GENERAL INFO

Title: 000136118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69888
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: -368.074098339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0635 0.3319 0.5288 1.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0735 -55.9320 -56.4687 -0.8506 -2.7646 -0.8101

JOB |

Energies

Energy Value Units
SCF Done: -368.074080605 Eh
Zero-point correction 0.219186 Eh
Thermal correction to Energy 0.227184 Eh
Thermal correction to Enthalpy 0.228128 Eh
Thermal correction to Gibbs Free Energy 0.187142 Eh
Sum of electronic and zero-point Energies -367.854895 Eh
Sum of electronic and thermal Energies -367.846897 Eh
Sum of electronic and thermal Enthalpies -367.845952 Eh
Sum of electronic and thermal Free Energies -367.886939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0337 0.3725 -0.5596 1.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9241 -55.9956 -56.6564 0.9068 -2.8140 0.9629

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