GENERAL INFO

Title: 000070728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Cl 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: -1297.57479515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -3.2977 -0.0001 3.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2578 -66.8431 -61.0661 -0.0007 0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1297.57479515 Eh
Zero-point correction 0.034070 Eh
Thermal correction to Energy 0.041963 Eh
Thermal correction to Enthalpy 0.042907 Eh
Thermal correction to Gibbs Free Energy 0.000152 Eh
Sum of electronic and zero-point Energies -1297.540725 Eh
Sum of electronic and thermal Energies -1297.532833 Eh
Sum of electronic and thermal Enthalpies -1297.531888 Eh
Sum of electronic and thermal Free Energies -1297.574643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.2977 -0.0001 3.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2578 -69.8267 -61.0661 -0.0001 0.0005 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License