GENERAL INFO

Title: 000197800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120637
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: -404.946209567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1701 -1.2559 -0.4620 1.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2302 -59.1451 -61.8508 -1.4469 -2.3924 -1.1890

JOB |

Energies

Energy Value Units
SCF Done: -404.946227977 Eh
Zero-point correction 0.198048 Eh
Thermal correction to Energy 0.208294 Eh
Thermal correction to Enthalpy 0.209238 Eh
Thermal correction to Gibbs Free Energy 0.163072 Eh
Sum of electronic and zero-point Energies -404.748180 Eh
Sum of electronic and thermal Energies -404.737934 Eh
Sum of electronic and thermal Enthalpies -404.736990 Eh
Sum of electronic and thermal Free Energies -404.783156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1494 1.1200 -0.7642 1.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6037 -58.7913 -62.2642 -0.6987 2.5918 0.4006

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