GENERAL INFO

Title: 000011641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Br 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -91.2412911625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6836 0.4419 0.0000 1.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1002 -25.3625 -30.1913 0.2735 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -91.2412792407 Eh
Zero-point correction 0.041107 Eh
Thermal correction to Energy 0.044845 Eh
Thermal correction to Enthalpy 0.045789 Eh
Thermal correction to Gibbs Free Energy 0.014355 Eh
Sum of electronic and zero-point Energies -91.200172 Eh
Sum of electronic and thermal Energies -91.196434 Eh
Sum of electronic and thermal Enthalpies -91.195490 Eh
Sum of electronic and thermal Free Energies -91.226924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2355 -1.7242 0.0000 1.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4356 -23.0677 -30.1909 -0.5658 0.0000 0.0000

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