GENERAL INFO

Title: 000033125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -892.416332383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3803 0.1955 -1.3525 2.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2613 -77.8723 -85.4174 0.1193 -6.2222 0.2361

JOB |

Energies

Energy Value Units
SCF Done: -892.416363321 Eh
Zero-point correction 0.091815 Eh
Thermal correction to Energy 0.102203 Eh
Thermal correction to Enthalpy 0.103148 Eh
Thermal correction to Gibbs Free Energy 0.052920 Eh
Sum of electronic and zero-point Energies -892.324548 Eh
Sum of electronic and thermal Energies -892.314160 Eh
Sum of electronic and thermal Enthalpies -892.313216 Eh
Sum of electronic and thermal Free Energies -892.363444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0649 2.3593 1.4008 2.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6288 -63.4827 -85.7050 2.7061 0.2517 -5.6089

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