GENERAL INFO

Title: 000051817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34270
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: -404.862857369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7953 -1.8315 0.0351 6.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3597 -61.1258 -60.2318 -5.8431 0.1597 0.0401

JOB |

Energies

Energy Value Units
SCF Done: -404.862863394 Eh
Zero-point correction 0.193877 Eh
Thermal correction to Energy 0.206225 Eh
Thermal correction to Enthalpy 0.207169 Eh
Thermal correction to Gibbs Free Energy 0.152975 Eh
Sum of electronic and zero-point Energies -404.668987 Eh
Sum of electronic and thermal Energies -404.656639 Eh
Sum of electronic and thermal Enthalpies -404.655695 Eh
Sum of electronic and thermal Free Energies -404.709889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7607 1.9376 0.0048 6.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6227 -61.4050 -60.2307 7.2652 0.0268 0.0053

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