GENERAL INFO

Title: 000023854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -289.858028572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1021 -0.3357 -0.0015 3.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2535 -35.5817 -37.0014 -2.4221 -0.0120 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -289.858033313 Eh
Zero-point correction 0.168967 Eh
Thermal correction to Energy 0.177848 Eh
Thermal correction to Enthalpy 0.178792 Eh
Thermal correction to Gibbs Free Energy 0.136489 Eh
Sum of electronic and zero-point Energies -289.689067 Eh
Sum of electronic and thermal Energies -289.680185 Eh
Sum of electronic and thermal Enthalpies -289.679241 Eh
Sum of electronic and thermal Free Energies -289.721544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3756 0.2007 -0.0023 2.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0305 -35.6481 -37.0014 -2.4463 0.0087 -0.0008

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