GENERAL INFO

Title: 000012153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6606
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: -404.947448652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5484 -0.6617 0.0237 2.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3261 -54.9808 -66.1559 -0.6074 0.0324 -0.0457

JOB |

Energies

Energy Value Units
SCF Done: -404.947449108 Eh
Zero-point correction 0.198290 Eh
Thermal correction to Energy 0.208637 Eh
Thermal correction to Enthalpy 0.209581 Eh
Thermal correction to Gibbs Free Energy 0.161974 Eh
Sum of electronic and zero-point Energies -404.749159 Eh
Sum of electronic and thermal Energies -404.738813 Eh
Sum of electronic and thermal Enthalpies -404.737868 Eh
Sum of electronic and thermal Free Energies -404.785475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5455 -0.6727 0.0293 2.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3805 -54.9669 -66.1555 -0.4838 0.0496 -0.0700

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