GENERAL INFO

Title: 000089602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Br 1 Cl 1 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: -625.796217943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4561 0.1123 2.2489 2.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2015 -47.9248 -42.0141 -1.1730 -0.2212 -0.5666

JOB |

Energies

Energy Value Units
SCF Done: -625.796173266 Eh
Zero-point correction 0.037144 Eh
Thermal correction to Energy 0.042862 Eh
Thermal correction to Enthalpy 0.043806 Eh
Thermal correction to Gibbs Free Energy 0.005085 Eh
Sum of electronic and zero-point Energies -625.759030 Eh
Sum of electronic and thermal Energies -625.753311 Eh
Sum of electronic and thermal Enthalpies -625.752367 Eh
Sum of electronic and thermal Free Energies -625.791088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2787 0.4120 2.3206 2.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6814 -47.0328 -42.4736 -1.1574 2.3215 2.9155

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