GENERAL INFO

Title: 000068515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -817.281301795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1725 -0.1491 0.0001 3.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4628 -67.8899 -75.5190 1.4543 -0.0003 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -817.281326574 Eh
Zero-point correction 0.088638 Eh
Thermal correction to Energy 0.097692 Eh
Thermal correction to Enthalpy 0.098636 Eh
Thermal correction to Gibbs Free Energy 0.052008 Eh
Sum of electronic and zero-point Energies -817.192689 Eh
Sum of electronic and thermal Energies -817.183635 Eh
Sum of electronic and thermal Enthalpies -817.182691 Eh
Sum of electronic and thermal Free Energies -817.229319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1605 -0.3112 0.0001 3.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9366 -68.2128 -75.5189 3.2640 -0.0008 -0.0013

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