GENERAL INFO

Title: 000264119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7BrO2
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: -548.412859297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7668 -4.9558 1.4528 5.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6560 -81.3247 -85.7419 9.9287 8.9835 2.9060

JOB |

Energies

Energy Value Units
SCF Done: -548.412863868 Eh
Zero-point correction 0.142301 Eh
Thermal correction to Energy 0.153117 Eh
Thermal correction to Enthalpy 0.154062 Eh
Thermal correction to Gibbs Free Energy 0.103373 Eh
Sum of electronic and zero-point Energies -548.270563 Eh
Sum of electronic and thermal Energies -548.259747 Eh
Sum of electronic and thermal Enthalpies -548.258802 Eh
Sum of electronic and thermal Free Energies -548.309490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0083 5.2362 1.1652 5.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3162 -82.7601 -83.0011 16.0644 -7.8076 -2.2154

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