GENERAL INFO

Title: 000005580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 2
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: -460.598878467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7777 -0.0057 -0.0002 3.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.5470 -51.2119 -64.8334 0.3326 0.0109 0.0584

JOB |

Energies

Energy Value Units
SCF Done: -460.598878146 Eh
Zero-point correction 0.228740 Eh
Thermal correction to Energy 0.240078 Eh
Thermal correction to Enthalpy 0.241022 Eh
Thermal correction to Gibbs Free Energy 0.192550 Eh
Sum of electronic and zero-point Energies -460.370139 Eh
Sum of electronic and thermal Energies -460.358800 Eh
Sum of electronic and thermal Enthalpies -460.357856 Eh
Sum of electronic and thermal Free Energies -460.406329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2718 -0.0137 -0.0003 3.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2889 -51.2123 -64.8337 0.2805 0.0006 -0.0004

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