GENERAL INFO

Title: 000271462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Cl2O
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: -1306.71045412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9300 2.8459 0.5580 4.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3771 -87.7119 -79.0363 3.3478 4.0478 -3.2737

JOB |

Energies

Energy Value Units
SCF Done: -1306.71045454 Eh
Zero-point correction 0.184564 Eh
Thermal correction to Energy 0.196280 Eh
Thermal correction to Enthalpy 0.197224 Eh
Thermal correction to Gibbs Free Energy 0.146521 Eh
Sum of electronic and zero-point Energies -1306.525891 Eh
Sum of electronic and thermal Energies -1306.514174 Eh
Sum of electronic and thermal Enthalpies -1306.513230 Eh
Sum of electronic and thermal Free Energies -1306.563934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4738 3.0813 -1.1744 4.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4485 -86.6642 -78.4393 -5.0965 4.1534 3.1613

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