GENERAL INFO

Title: 000081616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52854
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: -443.004615698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0398 -2.2952 0.0142 2.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4831 -66.6909 -67.5943 -3.6740 2.0348 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -443.004616788 Eh
Zero-point correction 0.206855 Eh
Thermal correction to Energy 0.215884 Eh
Thermal correction to Enthalpy 0.216828 Eh
Thermal correction to Gibbs Free Energy 0.172960 Eh
Sum of electronic and zero-point Energies -442.797762 Eh
Sum of electronic and thermal Energies -442.788733 Eh
Sum of electronic and thermal Enthalpies -442.787789 Eh
Sum of electronic and thermal Free Energies -442.831657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0245 2.3020 -0.0165 2.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6597 -66.7946 -67.6037 3.9079 -2.0268 0.0351

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