GENERAL INFO

Title: 000184059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -1008.75047380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8425 -1.1982 -0.0001 2.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9515 -96.1543 -106.6603 7.6311 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1008.75056452 Eh
Zero-point correction 0.141442 Eh
Thermal correction to Energy 0.153065 Eh
Thermal correction to Enthalpy 0.154010 Eh
Thermal correction to Gibbs Free Energy 0.102330 Eh
Sum of electronic and zero-point Energies -1008.609122 Eh
Sum of electronic and thermal Energies -1008.597499 Eh
Sum of electronic and thermal Enthalpies -1008.596555 Eh
Sum of electronic and thermal Free Energies -1008.648235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0002 0.9116 0.0001 2.1981

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1088 -93.3595 -106.6613 -6.4560 0.0002 0.0003

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