GENERAL INFO

Title: 000009918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -789.054680493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3403 -0.9338 -0.4691 1.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6691 -108.5116 -110.8822 0.8508 8.1873 5.3348

JOB |

Energies

Energy Value Units
SCF Done: -789.054612780 Eh
Zero-point correction 0.323265 Eh
Thermal correction to Energy 0.340882 Eh
Thermal correction to Enthalpy 0.341826 Eh
Thermal correction to Gibbs Free Energy 0.276783 Eh
Sum of electronic and zero-point Energies -788.731348 Eh
Sum of electronic and thermal Energies -788.713731 Eh
Sum of electronic and thermal Enthalpies -788.712786 Eh
Sum of electronic and thermal Free Energies -788.777829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4499 -0.8869 -0.4682 1.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6047 -108.8459 -110.8755 1.0234 8.6830 4.2833

Report data Creative Commons License
This HTML file Creative Commons License