GENERAL INFO

Title: 000007841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -130.500000629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2459 1.1902 0.0643 2.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9243 -34.4587 -32.7107 2.1280 0.6587 -0.7093

JOB |

Energies

Energy Value Units
SCF Done: -130.500005430 Eh
Zero-point correction 0.069658 Eh
Thermal correction to Energy 0.074681 Eh
Thermal correction to Enthalpy 0.075625 Eh
Thermal correction to Gibbs Free Energy 0.040342 Eh
Sum of electronic and zero-point Energies -130.430348 Eh
Sum of electronic and thermal Energies -130.425325 Eh
Sum of electronic and thermal Enthalpies -130.424380 Eh
Sum of electronic and thermal Free Energies -130.459664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3589 0.9493 -0.0105 2.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6231 -33.8693 -32.6583 0.6532 0.4957 -0.5295

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