GENERAL INFO

Title: 000045430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1304.49313386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0004 0.0003 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4551 -78.1588 -74.8021 1.5203 -6.5634 -0.2375

JOB |

Energies

Energy Value Units
SCF Done: -1304.49313464 Eh
Zero-point correction 0.151197 Eh
Thermal correction to Energy 0.164173 Eh
Thermal correction to Enthalpy 0.165118 Eh
Thermal correction to Gibbs Free Energy 0.109756 Eh
Sum of electronic and zero-point Energies -1304.341937 Eh
Sum of electronic and thermal Energies -1304.328961 Eh
Sum of electronic and thermal Enthalpies -1304.328017 Eh
Sum of electronic and thermal Free Energies -1304.383379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0003 0.0003 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3090 -78.2218 -74.8848 0.3136 6.4895 -0.2002

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