GENERAL INFO

Title: 000074731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 2 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: -1262.89442072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3474 4.1673 2.6652 4.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0300 -63.2400 -67.2666 -1.6025 1.6731 0.5005

JOB |

Energies

Energy Value Units
SCF Done: -1262.89442998 Eh
Zero-point correction 0.079153 Eh
Thermal correction to Energy 0.088883 Eh
Thermal correction to Enthalpy 0.089827 Eh
Thermal correction to Gibbs Free Energy 0.041491 Eh
Sum of electronic and zero-point Energies -1262.815277 Eh
Sum of electronic and thermal Energies -1262.805547 Eh
Sum of electronic and thermal Enthalpies -1262.804603 Eh
Sum of electronic and thermal Free Energies -1262.852939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4205 4.6543 -1.6583 4.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2649 -62.4717 -67.7866 2.1959 2.8201 -0.0469

Report data Creative Commons License
This HTML file Creative Commons License