GENERAL INFO

Title: 000081503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -169.742786860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5400 1.3250 -0.1434 2.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2867 -40.0830 -39.1498 1.7347 -0.0005 0.8721

JOB |

Energies

Energy Value Units
SCF Done: -169.742771213 Eh
Zero-point correction 0.098698 Eh
Thermal correction to Energy 0.104484 Eh
Thermal correction to Enthalpy 0.105428 Eh
Thermal correction to Gibbs Free Energy 0.067949 Eh
Sum of electronic and zero-point Energies -169.644073 Eh
Sum of electronic and thermal Energies -169.638287 Eh
Sum of electronic and thermal Enthalpies -169.637343 Eh
Sum of electronic and thermal Free Energies -169.674823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7223 -0.9002 -0.0872 2.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0924 -39.4453 -39.2434 0.4833 -0.6873 0.7392

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