GENERAL INFO

Title: 000118922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -558.380074247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2771 -0.4737 0.0138 3.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8826 -74.4643 -90.4756 1.9407 -0.0310 -0.0385

JOB |

Energies

Energy Value Units
SCF Done: -558.380074088 Eh
Zero-point correction 0.244605 Eh
Thermal correction to Energy 0.257525 Eh
Thermal correction to Enthalpy 0.258469 Eh
Thermal correction to Gibbs Free Energy 0.204868 Eh
Sum of electronic and zero-point Energies -558.135469 Eh
Sum of electronic and thermal Energies -558.122550 Eh
Sum of electronic and thermal Enthalpies -558.121605 Eh
Sum of electronic and thermal Free Energies -558.175206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2770 -0.4745 -0.0167 3.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4155 -74.4652 -90.4755 -1.8245 -0.0487 0.0459

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