GENERAL INFO

Title: 000181505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 2 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: -1508.46087547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6262 -0.0008 0.0001 0.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3802 -102.7582 -110.6144 -0.0118 -0.0012 -7.0881

JOB |

Energies

Energy Value Units
SCF Done: -1508.46095277 Eh
Zero-point correction 0.125802 Eh
Thermal correction to Energy 0.138655 Eh
Thermal correction to Enthalpy 0.139599 Eh
Thermal correction to Gibbs Free Energy 0.084061 Eh
Sum of electronic and zero-point Energies -1508.335151 Eh
Sum of electronic and thermal Energies -1508.322298 Eh
Sum of electronic and thermal Enthalpies -1508.321354 Eh
Sum of electronic and thermal Free Energies -1508.376892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6261 0.0005 0.0002 0.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4457 -98.7059 -114.6661 -0.0001 -0.0009 1.4130

Report data Creative Commons License
This HTML file Creative Commons License