GENERAL INFO

Title: 000045003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 2 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: -1639.97112586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7327 -2.5550 -1.2297 6.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0640 -112.6966 -114.4680 12.1796 3.6374 -1.3830

JOB |

Energies

Energy Value Units
SCF Done: -1639.97114489 Eh
Zero-point correction 0.167226 Eh
Thermal correction to Energy 0.183688 Eh
Thermal correction to Enthalpy 0.184632 Eh
Thermal correction to Gibbs Free Energy 0.119460 Eh
Sum of electronic and zero-point Energies -1639.803919 Eh
Sum of electronic and thermal Energies -1639.787457 Eh
Sum of electronic and thermal Enthalpies -1639.786513 Eh
Sum of electronic and thermal Free Energies -1639.851684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7811 2.3875 -1.3353 6.3957

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3696 -113.1449 -114.7146 12.4512 -4.6724 1.5131

Report data Creative Commons License
This HTML file Creative Commons License