GENERAL INFO

Title: 000042405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -844.370898347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6315 -0.0559 0.7495 1.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9194 -109.7183 -129.1515 -6.0862 -0.0357 -0.4153

JOB |

Energies

Energy Value Units
SCF Done: -844.370851327 Eh
Zero-point correction 0.341701 Eh
Thermal correction to Energy 0.359177 Eh
Thermal correction to Enthalpy 0.360121 Eh
Thermal correction to Gibbs Free Energy 0.297239 Eh
Sum of electronic and zero-point Energies -844.029151 Eh
Sum of electronic and thermal Energies -844.011674 Eh
Sum of electronic and thermal Enthalpies -844.010730 Eh
Sum of electronic and thermal Free Energies -844.073612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6019 0.3073 0.7504 1.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3629 -112.5710 -129.1324 -6.3417 -0.0544 -0.2294

Report data Creative Commons License
This HTML file Creative Commons License