GENERAL INFO

Title: 000095790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -895.775321836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1795 2.8516 -1.8246 3.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9862 -80.2846 -91.3664 -8.0980 7.9352 -1.7177

JOB |

Energies

Energy Value Units
SCF Done: -895.775351503 Eh
Zero-point correction 0.144662 Eh
Thermal correction to Energy 0.156362 Eh
Thermal correction to Enthalpy 0.157306 Eh
Thermal correction to Gibbs Free Energy 0.103603 Eh
Sum of electronic and zero-point Energies -895.630690 Eh
Sum of electronic and thermal Energies -895.618990 Eh
Sum of electronic and thermal Enthalpies -895.618046 Eh
Sum of electronic and thermal Free Energies -895.671748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2182 -2.1007 -2.6374 3.5851

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1091 -83.9410 -86.8409 -6.7867 -11.5695 4.6506

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