GENERAL INFO

Title: 000050106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1
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: -558.382141320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9805 1.7945 0.4508 2.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2922 -78.4495 -87.8703 -3.9322 1.0326 0.7138

JOB |

Energies

Energy Value Units
SCF Done: -558.382073588 Eh
Zero-point correction 0.243294 Eh
Thermal correction to Energy 0.255491 Eh
Thermal correction to Enthalpy 0.256436 Eh
Thermal correction to Gibbs Free Energy 0.204506 Eh
Sum of electronic and zero-point Energies -558.138780 Eh
Sum of electronic and thermal Energies -558.126582 Eh
Sum of electronic and thermal Enthalpies -558.125638 Eh
Sum of electronic and thermal Free Energies -558.177568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9941 1.8191 0.2994 2.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4044 -78.4254 -87.8805 -3.9148 1.5965 -0.2068

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