GENERAL INFO

Title: 000018176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -591.107153606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1207 2.8746 -0.0303 3.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0582 -48.6618 -46.1832 1.9924 -0.7823 0.6756

JOB |

Energies

Energy Value Units
SCF Done: -591.107109888 Eh
Zero-point correction 0.083782 Eh
Thermal correction to Energy 0.090294 Eh
Thermal correction to Enthalpy 0.091238 Eh
Thermal correction to Gibbs Free Energy 0.051583 Eh
Sum of electronic and zero-point Energies -591.023327 Eh
Sum of electronic and thermal Energies -591.016816 Eh
Sum of electronic and thermal Enthalpies -591.015871 Eh
Sum of electronic and thermal Free Energies -591.055527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5847 3.2015 0.0158 3.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4943 -46.4710 -46.0248 4.4382 -0.3403 0.3391

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