GENERAL INFO

Title: 000080612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 O 4
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: -622.578200034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1515 -0.8919 1.2278 2.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3825 -81.6545 -85.6690 8.3384 4.3332 -2.7685

JOB |

Energies

Energy Value Units
SCF Done: -622.578208767 Eh
Zero-point correction 0.136909 Eh
Thermal correction to Energy 0.149769 Eh
Thermal correction to Enthalpy 0.150713 Eh
Thermal correction to Gibbs Free Energy 0.096272 Eh
Sum of electronic and zero-point Energies -622.441300 Eh
Sum of electronic and thermal Energies -622.428440 Eh
Sum of electronic and thermal Enthalpies -622.427496 Eh
Sum of electronic and thermal Free Energies -622.481937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2950 2.0203 1.0837 2.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6492 -86.1558 -86.2227 0.2774 0.2130 5.0461

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