GENERAL INFO

Title: 000149399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 2 O 1
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: -1111.59953646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4745 -0.7036 0.5802 1.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4905 -52.8334 -45.4282 -4.6330 -0.2512 0.8070

JOB |

Energies

Energy Value Units
SCF Done: -1111.59957011 Eh
Zero-point correction 0.065542 Eh
Thermal correction to Energy 0.072098 Eh
Thermal correction to Enthalpy 0.073042 Eh
Thermal correction to Gibbs Free Energy 0.033312 Eh
Sum of electronic and zero-point Energies -1111.534028 Eh
Sum of electronic and thermal Energies -1111.527472 Eh
Sum of electronic and thermal Enthalpies -1111.526528 Eh
Sum of electronic and thermal Free Energies -1111.566258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4272 0.7910 0.5860 1.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8128 -52.2625 -45.3392 -4.8716 1.2197 0.4713

Report data Creative Commons License
This HTML file Creative Commons License