GENERAL INFO

Title: 000092214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -442.998903896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9708 0.0759 0.8997 1.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9253 -60.2013 -70.5342 0.0831 -2.6318 -1.3797

JOB |

Energies

Energy Value Units
SCF Done: -442.998911239 Eh
Zero-point correction 0.206156 Eh
Thermal correction to Energy 0.215613 Eh
Thermal correction to Enthalpy 0.216557 Eh
Thermal correction to Gibbs Free Energy 0.171780 Eh
Sum of electronic and zero-point Energies -442.792755 Eh
Sum of electronic and thermal Energies -442.783298 Eh
Sum of electronic and thermal Enthalpies -442.782354 Eh
Sum of electronic and thermal Free Energies -442.827131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9748 -0.0928 -0.8938 1.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1145 -60.2055 -70.5792 -0.0615 2.4728 -1.3434

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