GENERAL INFO

Title: 000117719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93322
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: -442.980372465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0046 1.8874 0.1345 2.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3030 -64.7848 -66.7144 4.8429 -1.1631 -0.7204

JOB |

Energies

Energy Value Units
SCF Done: -442.980348745 Eh
Zero-point correction 0.201181 Eh
Thermal correction to Energy 0.211974 Eh
Thermal correction to Enthalpy 0.212918 Eh
Thermal correction to Gibbs Free Energy 0.163457 Eh
Sum of electronic and zero-point Energies -442.779168 Eh
Sum of electronic and thermal Energies -442.768375 Eh
Sum of electronic and thermal Enthalpies -442.767431 Eh
Sum of electronic and thermal Free Energies -442.816892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0676 -1.7293 -0.5773 2.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8405 -64.2700 -66.9166 -5.0912 -0.0501 -0.1290

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