GENERAL INFO

Title: 000258035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161301
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: -612.472721893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1595 0.0779 0.7800 2.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3472 -77.3746 -84.3967 7.1821 4.4336 -5.5132

JOB |

Energies

Energy Value Units
SCF Done: -612.472687578 Eh
Zero-point correction 0.238771 Eh
Thermal correction to Energy 0.252543 Eh
Thermal correction to Enthalpy 0.253487 Eh
Thermal correction to Gibbs Free Energy 0.197399 Eh
Sum of electronic and zero-point Energies -612.233916 Eh
Sum of electronic and thermal Energies -612.220145 Eh
Sum of electronic and thermal Enthalpies -612.219201 Eh
Sum of electronic and thermal Free Energies -612.275289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1332 0.7278 0.4445 2.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2386 -75.5330 -88.6981 2.8865 -6.2665 -0.3781

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