GENERAL INFO

Title: 000087587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -290.745431734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6853 0.5887 0.0071 0.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3739 -45.4261 -44.7564 -1.6648 0.5891 0.7294

JOB |

Energies

Energy Value Units
SCF Done: -290.745430937 Eh
Zero-point correction 0.178733 Eh
Thermal correction to Energy 0.188027 Eh
Thermal correction to Enthalpy 0.188971 Eh
Thermal correction to Gibbs Free Energy 0.144461 Eh
Sum of electronic and zero-point Energies -290.566698 Eh
Sum of electronic and thermal Energies -290.557404 Eh
Sum of electronic and thermal Enthalpies -290.556460 Eh
Sum of electronic and thermal Free Energies -290.600970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6865 -0.5873 0.0031 0.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4805 -45.4123 -44.7705 1.6125 -0.6136 0.7296

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