GENERAL INFO

Title: 000243828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N
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: -404.929298025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4247 -0.0862 0.8575 4.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3798 -58.7812 -58.5246 -0.0230 -1.6791 0.0199

JOB |

Energies

Energy Value Units
SCF Done: -404.929275787 Eh
Zero-point correction 0.201414 Eh
Thermal correction to Energy 0.210044 Eh
Thermal correction to Enthalpy 0.210988 Eh
Thermal correction to Gibbs Free Energy 0.167870 Eh
Sum of electronic and zero-point Energies -404.727861 Eh
Sum of electronic and thermal Energies -404.719232 Eh
Sum of electronic and thermal Enthalpies -404.718288 Eh
Sum of electronic and thermal Free Energies -404.761406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3993 0.1929 -0.9631 4.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2174 -58.7955 -58.6326 -0.4833 2.2715 0.0790

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