GENERAL INFO

Title: 000052378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Br 1 O 5
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: -773.840799808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1196 -2.3497 1.8778 3.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5962 -94.3942 -103.3322 20.5753 -9.9101 -0.0797

JOB |

Energies

Energy Value Units
SCF Done: -773.840785117 Eh
Zero-point correction 0.152040 Eh
Thermal correction to Energy 0.167186 Eh
Thermal correction to Enthalpy 0.168130 Eh
Thermal correction to Gibbs Free Energy 0.107337 Eh
Sum of electronic and zero-point Energies -773.688746 Eh
Sum of electronic and thermal Energies -773.673599 Eh
Sum of electronic and thermal Enthalpies -773.672655 Eh
Sum of electronic and thermal Free Energies -773.733448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7887 2.9111 1.0972 3.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5027 -86.3565 -103.1469 21.0857 2.6616 -2.6819

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