GENERAL INFO

Title: 000150849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -473.258583766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6652 0.0575 -0.0274 3.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4985 -65.8089 -84.1834 -4.5780 0.1901 -0.4750

JOB |

Energies

Energy Value Units
SCF Done: -473.258579315 Eh
Zero-point correction 0.138121 Eh
Thermal correction to Energy 0.148021 Eh
Thermal correction to Enthalpy 0.148965 Eh
Thermal correction to Gibbs Free Energy 0.101804 Eh
Sum of electronic and zero-point Energies -473.120458 Eh
Sum of electronic and thermal Energies -473.110559 Eh
Sum of electronic and thermal Enthalpies -473.109615 Eh
Sum of electronic and thermal Free Energies -473.156775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6651 -0.0626 0.0076 3.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4712 -65.5162 -84.1942 -4.0071 0.0013 -0.0197

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