GENERAL INFO

Title: 000264388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13N
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: -785.515622094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3585 -0.0001 -2.2257 2.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4628 -103.2622 -121.0552 -0.0002 -10.6903 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -785.515622632 Eh
Zero-point correction 0.258347 Eh
Thermal correction to Energy 0.271961 Eh
Thermal correction to Enthalpy 0.272905 Eh
Thermal correction to Gibbs Free Energy 0.217901 Eh
Sum of electronic and zero-point Energies -785.257275 Eh
Sum of electronic and thermal Energies -785.243662 Eh
Sum of electronic and thermal Enthalpies -785.242718 Eh
Sum of electronic and thermal Free Energies -785.297721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3416 0.0000 2.2359 2.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2352 -103.2622 -121.2445 0.0001 10.5238 0.0000

Report data Creative Commons License
This HTML file Creative Commons License