GENERAL INFO

Title: 000258142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14ClNO4
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: -1546.66793326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2586 -0.7514 1.2978 1.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7442 -133.3338 -150.6042 11.8408 0.5743 -2.7617

JOB |

Energies

Energy Value Units
SCF Done: -1546.66791472 Eh
Zero-point correction 0.283068 Eh
Thermal correction to Energy 0.305979 Eh
Thermal correction to Enthalpy 0.306923 Eh
Thermal correction to Gibbs Free Energy 0.228234 Eh
Sum of electronic and zero-point Energies -1546.384847 Eh
Sum of electronic and thermal Energies -1546.361936 Eh
Sum of electronic and thermal Enthalpies -1546.360991 Eh
Sum of electronic and thermal Free Energies -1546.439680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0587 0.7660 -1.3135 1.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2653 -126.8992 -150.6252 -8.4043 -1.5937 -2.7517

Report data Creative Commons License
This HTML file Creative Commons License