GENERAL INFO

Title: 000070092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -209.015189627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2475 -0.1462 1.5087 3.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1174 -45.5646 -47.7798 0.6313 4.6711 -0.0808

JOB |

Energies

Energy Value Units
SCF Done: -209.015216351 Eh
Zero-point correction 0.124762 Eh
Thermal correction to Energy 0.132956 Eh
Thermal correction to Enthalpy 0.133900 Eh
Thermal correction to Gibbs Free Energy 0.090113 Eh
Sum of electronic and zero-point Energies -208.890455 Eh
Sum of electronic and thermal Energies -208.882261 Eh
Sum of electronic and thermal Enthalpies -208.881317 Eh
Sum of electronic and thermal Free Energies -208.925103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4253 0.1736 1.0398 3.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6557 -45.4498 -46.1687 0.7491 -2.0177 -0.1422

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