GENERAL INFO

Title: 000233973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrClO2
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: -970.902455324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0992 -0.8407 -1.1179 2.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1023 -88.7784 -92.9863 -0.4563 2.4521 -0.1130

JOB |

Energies

Energy Value Units
SCF Done: -970.902411938 Eh
Zero-point correction 0.150351 Eh
Thermal correction to Energy 0.162181 Eh
Thermal correction to Enthalpy 0.163125 Eh
Thermal correction to Gibbs Free Energy 0.110160 Eh
Sum of electronic and zero-point Energies -970.752061 Eh
Sum of electronic and thermal Energies -970.740231 Eh
Sum of electronic and thermal Enthalpies -970.739287 Eh
Sum of electronic and thermal Free Energies -970.792252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0152 1.2917 0.7958 2.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8798 -88.4758 -92.5810 -0.5953 -3.1090 -0.8403

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