GENERAL INFO

Title: 000261892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N
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: -442.991726963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1974 -0.7316 -0.3746 1.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4343 -63.0559 -66.9544 0.7316 1.2383 1.3345

JOB |

Energies

Energy Value Units
SCF Done: -442.991750948 Eh
Zero-point correction 0.206247 Eh
Thermal correction to Energy 0.215919 Eh
Thermal correction to Enthalpy 0.216863 Eh
Thermal correction to Gibbs Free Energy 0.170245 Eh
Sum of electronic and zero-point Energies -442.785504 Eh
Sum of electronic and thermal Energies -442.775832 Eh
Sum of electronic and thermal Enthalpies -442.774888 Eh
Sum of electronic and thermal Free Energies -442.821506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1868 -0.6864 -0.4793 1.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8367 -63.3138 -66.6244 0.4234 1.5239 1.6077

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