GENERAL INFO

Title: 000015759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11204
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: -404.957524557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3122 -1.6961 0.0244 2.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9510 -51.4896 -65.8099 0.2501 2.2615 1.0172

JOB |

Energies

Energy Value Units
SCF Done: -404.957517142 Eh
Zero-point correction 0.198276 Eh
Thermal correction to Energy 0.208660 Eh
Thermal correction to Enthalpy 0.209605 Eh
Thermal correction to Gibbs Free Energy 0.162654 Eh
Sum of electronic and zero-point Energies -404.759241 Eh
Sum of electronic and thermal Energies -404.748857 Eh
Sum of electronic and thermal Enthalpies -404.747913 Eh
Sum of electronic and thermal Free Energies -404.794863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3455 1.6639 -0.1421 2.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3807 -51.4783 -65.8911 -0.5779 -2.2078 0.0112

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