GENERAL INFO

Title: 000091548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59018
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: -700.940940925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6295 1.3516 1.7104 2.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4576 -52.3973 -52.1643 -1.4017 -1.0384 -2.6727

JOB |

Energies

Energy Value Units
SCF Done: -700.940939896 Eh
Zero-point correction 0.041162 Eh
Thermal correction to Energy 0.047845 Eh
Thermal correction to Enthalpy 0.048790 Eh
Thermal correction to Gibbs Free Energy 0.007758 Eh
Sum of electronic and zero-point Energies -700.899778 Eh
Sum of electronic and thermal Energies -700.893094 Eh
Sum of electronic and thermal Enthalpies -700.892150 Eh
Sum of electronic and thermal Free Energies -700.933182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7388 -1.7389 -1.9591 2.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6795 -46.9537 -53.6846 4.2679 3.8063 -0.6994

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