GENERAL INFO

Title: 000270753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6ClNO3
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: -1124.27043603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9407 2.2659 -0.0808 4.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4675 -92.0180 -94.3046 3.1856 0.0764 0.1568

JOB |

Energies

Energy Value Units
SCF Done: -1124.27040480 Eh
Zero-point correction 0.141780 Eh
Thermal correction to Energy 0.153981 Eh
Thermal correction to Enthalpy 0.154925 Eh
Thermal correction to Gibbs Free Energy 0.102121 Eh
Sum of electronic and zero-point Energies -1124.128625 Eh
Sum of electronic and thermal Energies -1124.116424 Eh
Sum of electronic and thermal Enthalpies -1124.115480 Eh
Sum of electronic and thermal Free Energies -1124.168284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2342 -1.6560 0.0005 4.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4152 -91.5182 -94.3040 -4.9451 0.0048 -0.0015

Report data Creative Commons License
This HTML file Creative Commons License