GENERAL INFO

Title: 000228840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrClO2
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: -1010.17837345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8443 2.4257 1.7103 3.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0317 -100.1514 -95.2264 -7.5870 1.6815 1.7975

JOB |

Energies

Energy Value Units
SCF Done: -1010.17833650 Eh
Zero-point correction 0.175969 Eh
Thermal correction to Energy 0.190595 Eh
Thermal correction to Enthalpy 0.191540 Eh
Thermal correction to Gibbs Free Energy 0.130536 Eh
Sum of electronic and zero-point Energies -1010.002368 Eh
Sum of electronic and thermal Energies -1009.987741 Eh
Sum of electronic and thermal Enthalpies -1009.986797 Eh
Sum of electronic and thermal Free Energies -1010.047801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2508 -1.9146 1.8658 3.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7438 -99.9982 -94.5325 -8.4967 0.1125 -0.2320

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