GENERAL INFO

Title: 000061164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -404.951455378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0794 -0.3256 -0.0697 2.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6134 -55.3106 -65.9257 -0.7330 0.0825 0.0214

JOB |

Energies

Energy Value Units
SCF Done: -404.951457080 Eh
Zero-point correction 0.197061 Eh
Thermal correction to Energy 0.208014 Eh
Thermal correction to Enthalpy 0.208959 Eh
Thermal correction to Gibbs Free Energy 0.158911 Eh
Sum of electronic and zero-point Energies -404.754396 Eh
Sum of electronic and thermal Energies -404.743443 Eh
Sum of electronic and thermal Enthalpies -404.742498 Eh
Sum of electronic and thermal Free Energies -404.792546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0812 0.3142 0.0693 2.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0268 -55.3054 -65.9249 0.7191 -0.0862 0.0415

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