GENERAL INFO

Title: 000236816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N
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: -789.080616867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4515 -0.8500 -0.0876 0.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6880 -106.1151 -118.6780 0.9228 -2.6962 4.5973

JOB |

Energies

Energy Value Units
SCF Done: -789.080632319 Eh
Zero-point correction 0.324104 Eh
Thermal correction to Energy 0.341050 Eh
Thermal correction to Enthalpy 0.341994 Eh
Thermal correction to Gibbs Free Energy 0.277708 Eh
Sum of electronic and zero-point Energies -788.756528 Eh
Sum of electronic and thermal Energies -788.739582 Eh
Sum of electronic and thermal Enthalpies -788.738638 Eh
Sum of electronic and thermal Free Energies -788.802925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4459 -0.8559 0.0426 0.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4562 -105.2970 -119.8836 0.5194 -2.3122 2.9524

Report data Creative Commons License
This HTML file Creative Commons License