GENERAL INFO

Title: 000012291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6478
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: -290.765783918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 -0.7786 0.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6613 -43.6968 -46.7778 0.0000 -0.6298 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -290.765783483 Eh
Zero-point correction 0.182596 Eh
Thermal correction to Energy 0.189774 Eh
Thermal correction to Enthalpy 0.190719 Eh
Thermal correction to Gibbs Free Energy 0.151958 Eh
Sum of electronic and zero-point Energies -290.583188 Eh
Sum of electronic and thermal Energies -290.576009 Eh
Sum of electronic and thermal Enthalpies -290.575065 Eh
Sum of electronic and thermal Free Energies -290.613826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 0.0000 0.7785 0.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6461 -43.6968 -46.8354 0.0000 0.5714 0.0000

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