GENERAL INFO

Title: 000072868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Br 2 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: -601.388965008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1152 1.7253 0.0011 2.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3598 -118.3800 -105.0833 -4.0895 0.0082 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -601.388972483 Eh
Zero-point correction 0.166712 Eh
Thermal correction to Energy 0.180095 Eh
Thermal correction to Enthalpy 0.181039 Eh
Thermal correction to Gibbs Free Energy 0.123091 Eh
Sum of electronic and zero-point Energies -601.222261 Eh
Sum of electronic and thermal Energies -601.208877 Eh
Sum of electronic and thermal Enthalpies -601.207933 Eh
Sum of electronic and thermal Free Energies -601.265881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1313 -1.7148 -0.0016 2.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4282 -120.2269 -105.0835 -4.7267 -0.0164 -0.0270

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