GENERAL INFO

Title: 000076321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -291.962198793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9123 0.3868 -0.2857 1.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0198 -46.2906 -47.1002 -1.2422 1.9895 1.0635

JOB |

Energies

Energy Value Units
SCF Done: -291.962164585 Eh
Zero-point correction 0.200875 Eh
Thermal correction to Energy 0.210666 Eh
Thermal correction to Enthalpy 0.211611 Eh
Thermal correction to Gibbs Free Energy 0.167478 Eh
Sum of electronic and zero-point Energies -291.761289 Eh
Sum of electronic and thermal Energies -291.751498 Eh
Sum of electronic and thermal Enthalpies -291.750554 Eh
Sum of electronic and thermal Free Energies -291.794687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8352 0.5408 0.2728 1.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6169 -46.7726 -47.0440 1.1828 1.7657 -1.4054

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