GENERAL INFO

Title: 000095424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Br 1 O 2
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: -398.585573747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1986 0.0118 0.8290 3.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8377 -69.3208 -62.9090 4.0182 1.6342 1.1600

JOB |

Energies

Energy Value Units
SCF Done: -398.585558080 Eh
Zero-point correction 0.161699 Eh
Thermal correction to Energy 0.173110 Eh
Thermal correction to Enthalpy 0.174054 Eh
Thermal correction to Gibbs Free Energy 0.121978 Eh
Sum of electronic and zero-point Energies -398.423859 Eh
Sum of electronic and thermal Energies -398.412448 Eh
Sum of electronic and thermal Enthalpies -398.411504 Eh
Sum of electronic and thermal Free Energies -398.463580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2153 -0.1931 0.7383 3.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6198 -67.1505 -64.0286 4.2200 -0.4285 2.9288

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