GENERAL INFO

Title: 000297292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5Br3ClO2
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: -840.618531496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4509 -0.1069 0.0002 2.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2355 -107.9006 -92.1944 -0.3835 0.0000 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -840.618445100 Eh
Zero-point correction 0.037005 Eh
Thermal correction to Energy 0.048620 Eh
Thermal correction to Enthalpy 0.049564 Eh
Thermal correction to Gibbs Free Energy -0.005145 Eh
Sum of electronic and zero-point Energies -840.581440 Eh
Sum of electronic and thermal Energies -840.569825 Eh
Sum of electronic and thermal Enthalpies -840.568881 Eh
Sum of electronic and thermal Free Energies -840.623590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4442 0.2086 -0.0004 2.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7010 -107.6275 -92.1954 -2.3467 0.0026 0.0183

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