GENERAL INFO

Title: 000127412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -843.614973316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1091 0.1569 0.3179 7.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8330 -83.2791 -126.6327 -12.5485 0.8267 0.0458

JOB |

Energies

Energy Value Units
SCF Done: -843.614964636 Eh
Zero-point correction 0.332004 Eh
Thermal correction to Energy 0.350344 Eh
Thermal correction to Enthalpy 0.351288 Eh
Thermal correction to Gibbs Free Energy 0.286389 Eh
Sum of electronic and zero-point Energies -843.282961 Eh
Sum of electronic and thermal Energies -843.264621 Eh
Sum of electronic and thermal Enthalpies -843.263677 Eh
Sum of electronic and thermal Free Energies -843.328576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7537 0.2696 0.3068 6.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.1262 -84.0050 -126.6297 -11.2123 0.2501 0.5313

Report data Creative Commons License
This HTML file Creative Commons License