GENERAL INFO

Title: 000105392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86787
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: -404.881189446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3625 3.3750 0.5466 4.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6628 -61.9813 -56.6919 11.3907 2.1268 -0.3887

JOB |

Energies

Energy Value Units
SCF Done: -404.881197451 Eh
Zero-point correction 0.193560 Eh
Thermal correction to Energy 0.205582 Eh
Thermal correction to Enthalpy 0.206527 Eh
Thermal correction to Gibbs Free Energy 0.153285 Eh
Sum of electronic and zero-point Energies -404.687638 Eh
Sum of electronic and thermal Energies -404.675615 Eh
Sum of electronic and thermal Enthalpies -404.674671 Eh
Sum of electronic and thermal Free Energies -404.727912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6935 -3.9027 0.7130 4.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6384 -66.6844 -56.9646 13.8424 -3.0355 1.6160

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