GENERAL INFO

Title: 000008119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5534
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: -290.762400286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5556 0.3689 -0.5337 0.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5474 -42.8141 -46.0839 0.9305 0.4914 -0.0716

JOB |

Energies

Energy Value Units
SCF Done: -290.762387404 Eh
Zero-point correction 0.183354 Eh
Thermal correction to Energy 0.190591 Eh
Thermal correction to Enthalpy 0.191535 Eh
Thermal correction to Gibbs Free Energy 0.152545 Eh
Sum of electronic and zero-point Energies -290.579034 Eh
Sum of electronic and thermal Energies -290.571796 Eh
Sum of electronic and thermal Enthalpies -290.570852 Eh
Sum of electronic and thermal Free Energies -290.609842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4806 -0.4743 0.5236 0.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8815 -42.4957 -46.1015 -0.7186 -0.5409 0.0890

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