GENERAL INFO

Title: 000026438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -894.541443311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5614 0.8664 0.0009 2.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2237 -91.3081 -77.3332 -8.0077 -0.0094 -0.0133

JOB |

Energies

Energy Value Units
SCF Done: -894.541440600 Eh
Zero-point correction 0.120130 Eh
Thermal correction to Energy 0.130881 Eh
Thermal correction to Enthalpy 0.131825 Eh
Thermal correction to Gibbs Free Energy 0.081274 Eh
Sum of electronic and zero-point Energies -894.421311 Eh
Sum of electronic and thermal Energies -894.410559 Eh
Sum of electronic and thermal Enthalpies -894.409615 Eh
Sum of electronic and thermal Free Energies -894.460166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4616 1.1191 0.0005 2.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9518 -93.3822 -77.3324 10.8018 0.0045 -0.0083

Report data Creative Commons License
This HTML file Creative Commons License