GENERAL INFO

Title: 000233289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138841
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: -612.456925624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9771 1.6700 0.6442 2.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1694 -81.4936 -94.4350 -4.2041 5.5056 -0.2460

JOB |

Energies

Energy Value Units
SCF Done: -612.456917041 Eh
Zero-point correction 0.238231 Eh
Thermal correction to Energy 0.251782 Eh
Thermal correction to Enthalpy 0.252726 Eh
Thermal correction to Gibbs Free Energy 0.195359 Eh
Sum of electronic and zero-point Energies -612.218686 Eh
Sum of electronic and thermal Energies -612.205135 Eh
Sum of electronic and thermal Enthalpies -612.204191 Eh
Sum of electronic and thermal Free Energies -612.261558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9733 1.6978 -0.5733 2.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1370 -81.6131 -94.5022 3.9727 5.2070 0.6273

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