GENERAL INFO

Title: 000238339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2
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: -612.447118782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7156 -0.5980 -0.7707 2.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4850 -86.3037 -81.4783 3.3815 3.7249 2.3473

JOB |

Energies

Energy Value Units
SCF Done: -612.447086878 Eh
Zero-point correction 0.238185 Eh
Thermal correction to Energy 0.251367 Eh
Thermal correction to Enthalpy 0.252312 Eh
Thermal correction to Gibbs Free Energy 0.196645 Eh
Sum of electronic and zero-point Energies -612.208901 Eh
Sum of electronic and thermal Energies -612.195720 Eh
Sum of electronic and thermal Enthalpies -612.194775 Eh
Sum of electronic and thermal Free Energies -612.250442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6453 -0.7962 -0.8345 2.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3111 -85.2537 -81.8474 3.7923 2.8247 3.2069

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