GENERAL INFO

Title: 000056315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 N 2 O 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: -1296.10746319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6874 0.3906 0.0390 0.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9497 -122.6859 -120.0155 -3.1873 -1.5503 -5.9919

JOB |

Energies

Energy Value Units
SCF Done: -1296.10740954 Eh
Zero-point correction 0.218435 Eh
Thermal correction to Energy 0.235573 Eh
Thermal correction to Enthalpy 0.236517 Eh
Thermal correction to Gibbs Free Energy 0.171826 Eh
Sum of electronic and zero-point Energies -1295.888974 Eh
Sum of electronic and thermal Energies -1295.871837 Eh
Sum of electronic and thermal Enthalpies -1295.870893 Eh
Sum of electronic and thermal Free Energies -1295.935583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7110 -0.3459 0.0293 0.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1639 -124.0584 -119.0233 -3.5669 0.8438 5.6417

Report data Creative Commons License
This HTML file Creative Commons License