GENERAL INFO

Title: 000016502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12369
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: -397.143572447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3943 -4.4438 0.0042 4.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2037 -67.0784 -70.0917 -4.0149 0.0147 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -397.143591255 Eh
Zero-point correction 0.125074 Eh
Thermal correction to Energy 0.134513 Eh
Thermal correction to Enthalpy 0.135457 Eh
Thermal correction to Gibbs Free Energy 0.088831 Eh
Sum of electronic and zero-point Energies -397.018518 Eh
Sum of electronic and thermal Energies -397.009078 Eh
Sum of electronic and thermal Enthalpies -397.008134 Eh
Sum of electronic and thermal Free Energies -397.054760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5897 4.1685 -0.0025 4.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1732 -67.4084 -70.0916 7.4391 -0.0091 0.0174

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