GENERAL INFO

Title: 000106181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86487
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: -589.878688631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8644 2.1560 0.0002 2.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4913 -44.5761 -47.7110 -1.7583 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -589.878682634 Eh
Zero-point correction 0.060099 Eh
Thermal correction to Energy 0.066241 Eh
Thermal correction to Enthalpy 0.067185 Eh
Thermal correction to Gibbs Free Energy 0.028579 Eh
Sum of electronic and zero-point Energies -589.818584 Eh
Sum of electronic and thermal Energies -589.812442 Eh
Sum of electronic and thermal Enthalpies -589.811498 Eh
Sum of electronic and thermal Free Energies -589.850103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6481 2.3255 0.0002 2.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3423 -42.9094 -47.7111 -3.9589 -0.0005 0.0004

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