GENERAL INFO

Title: 000145460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2
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: -612.382641689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3808 -0.0029 1.5200 7.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4225 -93.4289 -85.4379 -0.0056 4.6440 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -612.382533782 Eh
Zero-point correction 0.235513 Eh
Thermal correction to Energy 0.249763 Eh
Thermal correction to Enthalpy 0.250707 Eh
Thermal correction to Gibbs Free Energy 0.195300 Eh
Sum of electronic and zero-point Energies -612.147021 Eh
Sum of electronic and thermal Energies -612.132771 Eh
Sum of electronic and thermal Enthalpies -612.131827 Eh
Sum of electronic and thermal Free Energies -612.187233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1917 -0.0015 2.2504 7.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5200 -93.4305 -86.8365 -0.0027 7.4105 0.0004

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