GENERAL INFO

Title: 000019530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15460
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: -589.880019149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3673 2.0784 -0.0347 2.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5321 -45.9524 -44.0437 2.0542 -1.6667 1.3710

JOB |

Energies

Energy Value Units
SCF Done: -589.880008143 Eh
Zero-point correction 0.060639 Eh
Thermal correction to Energy 0.066740 Eh
Thermal correction to Enthalpy 0.067685 Eh
Thermal correction to Gibbs Free Energy 0.028577 Eh
Sum of electronic and zero-point Energies -589.819370 Eh
Sum of electronic and thermal Energies -589.813268 Eh
Sum of electronic and thermal Enthalpies -589.812323 Eh
Sum of electronic and thermal Free Energies -589.851431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5106 2.0347 0.2347 2.1109

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2417 -44.8467 -43.6624 0.1422 -1.1543 0.9024

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