GENERAL INFO

Title: 000260726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N
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: -480.969746420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5655 3.1272 -0.9827 4.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2271 -80.5660 -68.8081 7.2535 0.9711 2.6929

JOB |

Energies

Energy Value Units
SCF Done: -480.969720213 Eh
Zero-point correction 0.208111 Eh
Thermal correction to Energy 0.218973 Eh
Thermal correction to Enthalpy 0.219917 Eh
Thermal correction to Gibbs Free Energy 0.171476 Eh
Sum of electronic and zero-point Energies -480.761610 Eh
Sum of electronic and thermal Energies -480.750748 Eh
Sum of electronic and thermal Enthalpies -480.749803 Eh
Sum of electronic and thermal Free Energies -480.798244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2940 -3.2991 1.0868 4.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0871 -81.6997 -69.0306 -6.5612 -0.9456 3.0819

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