GENERAL INFO

Title: 000223293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9ClN2O
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: -1220.68002322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9918 3.0312 0.0004 5.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5365 -126.7296 -119.0038 17.9544 0.0013 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1220.68006242 Eh
Zero-point correction 0.198474 Eh
Thermal correction to Energy 0.214012 Eh
Thermal correction to Enthalpy 0.214956 Eh
Thermal correction to Gibbs Free Energy 0.155310 Eh
Sum of electronic and zero-point Energies -1220.481589 Eh
Sum of electronic and thermal Energies -1220.466051 Eh
Sum of electronic and thermal Enthalpies -1220.465106 Eh
Sum of electronic and thermal Free Energies -1220.524753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8515 -3.2077 0.0004 5.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9829 -125.7305 -119.0047 19.9798 -0.0017 0.0011

Report data Creative Commons License
This HTML file Creative Commons License