GENERAL INFO

Title: 000226119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134109
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: -404.949517159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6197 1.7109 0.0616 2.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3868 -59.3322 -63.7327 1.8910 0.0356 0.1291

JOB |

Energies

Energy Value Units
SCF Done: -404.949517818 Eh
Zero-point correction 0.196685 Eh
Thermal correction to Energy 0.207326 Eh
Thermal correction to Enthalpy 0.208270 Eh
Thermal correction to Gibbs Free Energy 0.160062 Eh
Sum of electronic and zero-point Energies -404.752833 Eh
Sum of electronic and thermal Energies -404.742192 Eh
Sum of electronic and thermal Enthalpies -404.741248 Eh
Sum of electronic and thermal Free Energies -404.789456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6147 1.7167 -0.0028 2.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1393 -59.3376 -63.7364 1.7472 -0.0163 -0.0254

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