GENERAL INFO

Title: 000290519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H11N
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: -784.364717138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5001 -2.5214 0.0000 2.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9484 -106.9721 -122.1448 0.2678 -0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -784.364721370 Eh
Zero-point correction 0.238372 Eh
Thermal correction to Energy 0.251196 Eh
Thermal correction to Enthalpy 0.252140 Eh
Thermal correction to Gibbs Free Energy 0.199542 Eh
Sum of electronic and zero-point Energies -784.126350 Eh
Sum of electronic and thermal Energies -784.113525 Eh
Sum of electronic and thermal Enthalpies -784.112581 Eh
Sum of electronic and thermal Free Energies -784.165179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4948 -2.5225 0.0000 2.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9397 -107.0160 -122.1449 -0.3258 -0.0004 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License