GENERAL INFO

Title: 000042805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 3
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: -896.093918221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2420 0.0013 0.3477 1.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2192 -114.9432 -115.0911 -0.0305 -4.0428 0.0246

JOB |

Energies

Energy Value Units
SCF Done: -896.093918731 Eh
Zero-point correction 0.289809 Eh
Thermal correction to Energy 0.306689 Eh
Thermal correction to Enthalpy 0.307633 Eh
Thermal correction to Gibbs Free Energy 0.245436 Eh
Sum of electronic and zero-point Energies -895.804109 Eh
Sum of electronic and thermal Energies -895.787230 Eh
Sum of electronic and thermal Enthalpies -895.786286 Eh
Sum of electronic and thermal Free Energies -895.848483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2380 0.0006 0.3618 1.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5023 -114.9431 -115.0152 -0.0405 -3.8614 0.0221

Report data Creative Commons License
This HTML file Creative Commons License