GENERAL INFO

Title: 000264372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7BrCl2O
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: -1507.36693876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9779 -0.4327 -1.5383 1.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4712 -127.6368 -123.6777 -6.6180 -9.8682 -2.6104

JOB |

Energies

Energy Value Units
SCF Done: -1507.36695482 Eh
Zero-point correction 0.157560 Eh
Thermal correction to Energy 0.172852 Eh
Thermal correction to Enthalpy 0.173796 Eh
Thermal correction to Gibbs Free Energy 0.111765 Eh
Sum of electronic and zero-point Energies -1507.209395 Eh
Sum of electronic and thermal Energies -1507.194103 Eh
Sum of electronic and thermal Enthalpies -1507.193159 Eh
Sum of electronic and thermal Free Energies -1507.255190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2582 0.8028 -1.1323 1.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7504 -121.4661 -126.4065 6.2781 -13.3341 -3.1229

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