GENERAL INFO

Title: 000045943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31538
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: -473.260303036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4237 2.0446 -0.0003 3.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4272 -63.0703 -84.1997 -5.4875 0.0007 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -473.260313868 Eh
Zero-point correction 0.138400 Eh
Thermal correction to Energy 0.148099 Eh
Thermal correction to Enthalpy 0.149044 Eh
Thermal correction to Gibbs Free Energy 0.102420 Eh
Sum of electronic and zero-point Energies -473.121914 Eh
Sum of electronic and thermal Energies -473.112214 Eh
Sum of electronic and thermal Enthalpies -473.111270 Eh
Sum of electronic and thermal Free Energies -473.157894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7753 1.5332 0.0003 3.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4853 -61.1380 -84.2010 -0.1792 -0.0002 0.0023

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