GENERAL INFO

Title: 000150949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 1 O 2
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: -1050.31196747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1647 -3.7144 -0.4807 3.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4044 -73.6950 -89.9768 11.1118 -7.8543 1.3824

JOB |

Energies

Energy Value Units
SCF Done: -1050.31199790 Eh
Zero-point correction 0.159622 Eh
Thermal correction to Energy 0.171695 Eh
Thermal correction to Enthalpy 0.172640 Eh
Thermal correction to Gibbs Free Energy 0.119641 Eh
Sum of electronic and zero-point Energies -1050.152376 Eh
Sum of electronic and thermal Energies -1050.140303 Eh
Sum of electronic and thermal Enthalpies -1050.139358 Eh
Sum of electronic and thermal Free Energies -1050.192357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9323 3.6071 0.4182 3.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3002 -67.3285 -90.3400 -3.1059 8.1818 -1.0385

Report data Creative Commons License
This HTML file Creative Commons License