GENERAL INFO

Title: 000278925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10BrCl
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: -974.044510532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6135 0.2250 0.1171 0.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2167 -105.2166 -100.8382 2.8370 -3.8433 2.2736

JOB |

Energies

Energy Value Units
SCF Done: -974.044551400 Eh
Zero-point correction 0.186421 Eh
Thermal correction to Energy 0.199673 Eh
Thermal correction to Enthalpy 0.200617 Eh
Thermal correction to Gibbs Free Energy 0.143592 Eh
Sum of electronic and zero-point Energies -973.858130 Eh
Sum of electronic and thermal Energies -973.844878 Eh
Sum of electronic and thermal Enthalpies -973.843934 Eh
Sum of electronic and thermal Free Energies -973.900959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6392 0.0461 0.1724 0.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0751 -103.9766 -99.9855 4.9996 -3.4179 0.2679

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