GENERAL INFO

Title: 000074004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -519.120805615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9690 2.3274 0.0002 3.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5964 -75.1859 -81.5816 -5.2398 -0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -519.120795265 Eh
Zero-point correction 0.215952 Eh
Thermal correction to Energy 0.226375 Eh
Thermal correction to Enthalpy 0.227319 Eh
Thermal correction to Gibbs Free Energy 0.180435 Eh
Sum of electronic and zero-point Energies -518.904843 Eh
Sum of electronic and thermal Energies -518.894420 Eh
Sum of electronic and thermal Enthalpies -518.893476 Eh
Sum of electronic and thermal Free Energies -518.940360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0544 -2.2527 0.0002 3.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5567 -75.0346 -81.5817 -5.8914 0.0006 0.0000

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