GENERAL INFO

Title: 000251431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155021
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: -612.444879519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0485 -1.4166 1.5971 2.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4449 -82.8818 -88.9394 -2.4828 -2.6262 0.0382

JOB |

Energies

Energy Value Units
SCF Done: -612.444862956 Eh
Zero-point correction 0.238487 Eh
Thermal correction to Energy 0.251626 Eh
Thermal correction to Enthalpy 0.252570 Eh
Thermal correction to Gibbs Free Energy 0.196705 Eh
Sum of electronic and zero-point Energies -612.206376 Eh
Sum of electronic and thermal Energies -612.193237 Eh
Sum of electronic and thermal Enthalpies -612.192293 Eh
Sum of electronic and thermal Free Energies -612.248158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0879 1.7775 -1.1795 2.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2777 -83.6457 -88.5233 1.6391 3.1068 1.4634

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