GENERAL INFO

Title: 000276578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174609
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: -612.410446855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2023 -3.9396 -2.3807 4.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6539 -91.7427 -82.2845 1.3252 -6.8342 -4.7742

JOB |

Energies

Energy Value Units
SCF Done: -612.410436971 Eh
Zero-point correction 0.235162 Eh
Thermal correction to Energy 0.250047 Eh
Thermal correction to Enthalpy 0.250991 Eh
Thermal correction to Gibbs Free Energy 0.190901 Eh
Sum of electronic and zero-point Energies -612.175275 Eh
Sum of electronic and thermal Energies -612.160390 Eh
Sum of electronic and thermal Enthalpies -612.159446 Eh
Sum of electronic and thermal Free Energies -612.219536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 3.9266 -2.4107 4.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4414 -91.6083 -81.6462 -0.0548 0.0835 4.9968

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