GENERAL INFO

Title: 000091549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Br 1 Cl 1 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: -700.940940573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6230 -1.3500 1.7103 2.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4755 -52.3920 -52.1536 1.4313 -1.0396 2.6799

JOB |

Energies

Energy Value Units
SCF Done: -700.940939005 Eh
Zero-point correction 0.041162 Eh
Thermal correction to Energy 0.047847 Eh
Thermal correction to Enthalpy 0.048791 Eh
Thermal correction to Gibbs Free Energy 0.007761 Eh
Sum of electronic and zero-point Energies -700.899777 Eh
Sum of electronic and thermal Energies -700.893092 Eh
Sum of electronic and thermal Enthalpies -700.892148 Eh
Sum of electronic and thermal Free Energies -700.933178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7299 -1.7416 -1.9535 2.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7401 -46.9334 -53.6608 -4.2684 -3.8123 -0.7177

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