GENERAL INFO

Title: 000138630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71942
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: -404.941359687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7848 1.9032 0.0004 2.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7511 -60.5595 -63.8865 0.4341 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -404.941356701 Eh
Zero-point correction 0.196630 Eh
Thermal correction to Energy 0.206810 Eh
Thermal correction to Enthalpy 0.207754 Eh
Thermal correction to Gibbs Free Energy 0.161023 Eh
Sum of electronic and zero-point Energies -404.744726 Eh
Sum of electronic and thermal Energies -404.734546 Eh
Sum of electronic and thermal Enthalpies -404.733602 Eh
Sum of electronic and thermal Free Energies -404.780334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7739 -1.9077 0.0004 2.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5242 -60.6158 -63.8865 0.1317 0.0002 -0.0003

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