GENERAL INFO

Title: 000119521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -1072.33515558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4908 -0.0002 -2.3478 2.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0135 -42.4220 -42.6562 0.0002 -3.8611 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1072.33515601 Eh
Zero-point correction 0.036616 Eh
Thermal correction to Energy 0.041803 Eh
Thermal correction to Enthalpy 0.042747 Eh
Thermal correction to Gibbs Free Energy 0.007191 Eh
Sum of electronic and zero-point Energies -1072.298540 Eh
Sum of electronic and thermal Energies -1072.293353 Eh
Sum of electronic and thermal Enthalpies -1072.292409 Eh
Sum of electronic and thermal Free Energies -1072.327965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6270 -2.2556 2.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4218 -40.4036 -43.2449 0.0000 0.0001 -4.5489

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