GENERAL INFO

Title: 000007842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -129.250323324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5711 -1.3950 -0.0012 2.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8401 -31.2344 -33.9008 -3.3365 0.0036 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -129.250308200 Eh
Zero-point correction 0.045774 Eh
Thermal correction to Energy 0.050562 Eh
Thermal correction to Enthalpy 0.051507 Eh
Thermal correction to Gibbs Free Energy 0.016980 Eh
Sum of electronic and zero-point Energies -129.204534 Eh
Sum of electronic and thermal Energies -129.199746 Eh
Sum of electronic and thermal Enthalpies -129.198802 Eh
Sum of electronic and thermal Free Energies -129.233328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7384 1.1800 0.0012 2.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.8955 -30.1371 -33.9007 1.6751 -0.0048 -0.0013

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