GENERAL INFO

Title: 000022688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -477.080398479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0805 -0.1873 -2.0563 2.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1934 -84.3623 -76.2964 -8.4412 -6.6272 1.7011

JOB |

Energies

Energy Value Units
SCF Done: -477.080362698 Eh
Zero-point correction 0.217655 Eh
Thermal correction to Energy 0.231770 Eh
Thermal correction to Enthalpy 0.232714 Eh
Thermal correction to Gibbs Free Energy 0.171925 Eh
Sum of electronic and zero-point Energies -476.862707 Eh
Sum of electronic and thermal Energies -476.848593 Eh
Sum of electronic and thermal Enthalpies -476.847648 Eh
Sum of electronic and thermal Free Energies -476.908437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2611 0.7798 1.8957 2.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6675 -79.4101 -77.4091 10.0789 1.3965 5.2906

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