GENERAL INFO

Title: 000078037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53414
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: -130.484594932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2101 0.0006 0.4944 2.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0336 -34.4361 -32.2900 -0.0008 1.2018 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -130.484596538 Eh
Zero-point correction 0.070495 Eh
Thermal correction to Energy 0.074919 Eh
Thermal correction to Enthalpy 0.075863 Eh
Thermal correction to Gibbs Free Energy 0.042148 Eh
Sum of electronic and zero-point Energies -130.414101 Eh
Sum of electronic and thermal Energies -130.409678 Eh
Sum of electronic and thermal Enthalpies -130.408734 Eh
Sum of electronic and thermal Free Energies -130.442448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2338 0.0000 0.3729 2.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9374 -34.4361 -32.4038 0.0000 -1.8145 0.0000

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