GENERAL INFO

Title: 000033127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22012
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: -892.423984678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5782 -0.3615 -0.0174 1.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6751 -70.6221 -80.8167 11.3503 0.6431 0.7546

JOB |

Energies

Energy Value Units
SCF Done: -892.424005681 Eh
Zero-point correction 0.092388 Eh
Thermal correction to Energy 0.102522 Eh
Thermal correction to Enthalpy 0.103466 Eh
Thermal correction to Gibbs Free Energy 0.053980 Eh
Sum of electronic and zero-point Energies -892.331618 Eh
Sum of electronic and thermal Energies -892.321484 Eh
Sum of electronic and thermal Enthalpies -892.320540 Eh
Sum of electronic and thermal Free Energies -892.370026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5982 -0.2551 -0.0143 1.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9943 -64.4137 -80.8724 3.6744 -0.0977 -0.0059

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