GENERAL INFO

Title: 000136604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69464
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: -404.944935026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6857 1.2310 0.4187 2.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9566 -54.0452 -65.4173 1.1694 1.0898 -0.5978

JOB |

Energies

Energy Value Units
SCF Done: -404.944878434 Eh
Zero-point correction 0.197555 Eh
Thermal correction to Energy 0.208083 Eh
Thermal correction to Enthalpy 0.209027 Eh
Thermal correction to Gibbs Free Energy 0.162275 Eh
Sum of electronic and zero-point Energies -404.747324 Eh
Sum of electronic and thermal Energies -404.736795 Eh
Sum of electronic and thermal Enthalpies -404.735851 Eh
Sum of electronic and thermal Free Energies -404.782603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4806 1.4756 0.4038 2.1290

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5609 -53.8711 -65.4951 0.7022 0.8653 -0.3380

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