GENERAL INFO

Title: 000007464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4389
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: -404.957447308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8219 -0.1533 -0.0020 1.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6385 -55.3850 -66.8784 -1.1033 -0.0088 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -404.957446839 Eh
Zero-point correction 0.197562 Eh
Thermal correction to Energy 0.208054 Eh
Thermal correction to Enthalpy 0.208998 Eh
Thermal correction to Gibbs Free Energy 0.162080 Eh
Sum of electronic and zero-point Energies -404.759885 Eh
Sum of electronic and thermal Energies -404.749393 Eh
Sum of electronic and thermal Enthalpies -404.748449 Eh
Sum of electronic and thermal Free Energies -404.795367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8216 -0.1567 0.0021 1.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3691 -55.3867 -66.8784 1.0977 -0.0096 -0.0010

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