GENERAL INFO

Title: 000085400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Br 1 Cl 1
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: -589.877895381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8616 2.3022 1.5601 2.9114

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3160 -43.5821 -46.0575 0.0320 2.9956 -0.3904

JOB |

Energies

Energy Value Units
SCF Done: -589.877916559 Eh
Zero-point correction 0.060488 Eh
Thermal correction to Energy 0.066458 Eh
Thermal correction to Enthalpy 0.067402 Eh
Thermal correction to Gibbs Free Energy 0.028733 Eh
Sum of electronic and zero-point Energies -589.817428 Eh
Sum of electronic and thermal Energies -589.811459 Eh
Sum of electronic and thermal Enthalpies -589.810514 Eh
Sum of electronic and thermal Free Energies -589.849183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1615 2.6483 1.1988 2.9114

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7888 -41.4859 -45.7386 2.7603 3.1115 -0.6664

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