GENERAL INFO

Title: 000262237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrO3
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: -547.415211977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2669 1.1747 0.2951 1.7527

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7573 -80.4040 -80.7176 3.7004 1.3043 -0.1695

JOB |

Energies

Energy Value Units
SCF Done: -547.415200555 Eh
Zero-point correction 0.132235 Eh
Thermal correction to Energy 0.142813 Eh
Thermal correction to Enthalpy 0.143757 Eh
Thermal correction to Gibbs Free Energy 0.095108 Eh
Sum of electronic and zero-point Energies -547.282966 Eh
Sum of electronic and thermal Energies -547.272387 Eh
Sum of electronic and thermal Enthalpies -547.271443 Eh
Sum of electronic and thermal Free Energies -547.320092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7935 -1.5628 0.0160 1.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8298 -82.6307 -80.6201 -0.1642 0.0479 0.0281

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