GENERAL INFO

Title: 000089742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 O 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: -397.148553357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3065 -0.0782 1.8524 3.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6096 -60.7714 -72.6417 -0.2169 5.6577 0.5290

JOB |

Energies

Energy Value Units
SCF Done: -397.148560111 Eh
Zero-point correction 0.125571 Eh
Thermal correction to Energy 0.134960 Eh
Thermal correction to Enthalpy 0.135905 Eh
Thermal correction to Gibbs Free Energy 0.087168 Eh
Sum of electronic and zero-point Energies -397.022989 Eh
Sum of electronic and thermal Energies -397.013600 Eh
Sum of electronic and thermal Enthalpies -397.012655 Eh
Sum of electronic and thermal Free Energies -397.061392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1728 0.0786 -2.0731 3.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1830 -60.7683 -73.6517 0.1144 -3.4144 0.5088

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