GENERAL INFO

Title: 000267236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Br2ClO
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: -1059.59049978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2970 2.6395 0.0004 2.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9671 -125.3054 -125.1998 2.5522 0.0004 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1059.59050892 Eh
Zero-point correction 0.136291 Eh
Thermal correction to Energy 0.150545 Eh
Thermal correction to Enthalpy 0.151489 Eh
Thermal correction to Gibbs Free Energy 0.092423 Eh
Sum of electronic and zero-point Energies -1059.454218 Eh
Sum of electronic and thermal Energies -1059.439964 Eh
Sum of electronic and thermal Enthalpies -1059.439020 Eh
Sum of electronic and thermal Free Energies -1059.498086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2585 2.6435 0.0004 2.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9156 -125.4252 -125.1999 2.6011 0.0004 -0.0009

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