GENERAL INFO

Title: 000109979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84839
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: -289.935654663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3891 -0.0001 -0.0573 3.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7866 -32.7384 -39.1272 0.0002 -2.4838 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -289.935641145 Eh
Zero-point correction 0.173907 Eh
Thermal correction to Energy 0.180587 Eh
Thermal correction to Enthalpy 0.181531 Eh
Thermal correction to Gibbs Free Energy 0.143643 Eh
Sum of electronic and zero-point Energies -289.761734 Eh
Sum of electronic and thermal Energies -289.755055 Eh
Sum of electronic and thermal Enthalpies -289.754110 Eh
Sum of electronic and thermal Free Energies -289.791998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4807 0.0000 0.0162 3.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5892 -32.7386 -39.1940 0.0000 2.2774 0.0000

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