GENERAL INFO

Title: 000292130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrClO
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: -895.778067593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9066 0.9630 0.0144 2.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0149 -85.7621 -87.8295 -0.8843 -0.0218 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -895.778089491 Eh
Zero-point correction 0.144434 Eh
Thermal correction to Energy 0.156277 Eh
Thermal correction to Enthalpy 0.157221 Eh
Thermal correction to Gibbs Free Energy 0.103250 Eh
Sum of electronic and zero-point Energies -895.633656 Eh
Sum of electronic and thermal Energies -895.621813 Eh
Sum of electronic and thermal Enthalpies -895.620868 Eh
Sum of electronic and thermal Free Energies -895.674840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8221 -1.1160 0.0030 2.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4927 -86.6736 -87.8295 1.8915 -0.0190 -0.0221

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