GENERAL INFO

Title: 000298081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7BrO2
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: -396.089879146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1696 -0.0529 0.0029 2.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0949 -60.8202 -62.7495 2.9727 5.2524 -7.1689

JOB |

Energies

Energy Value Units
SCF Done: -396.089877182 Eh
Zero-point correction 0.119257 Eh
Thermal correction to Energy 0.127138 Eh
Thermal correction to Enthalpy 0.128082 Eh
Thermal correction to Gibbs Free Energy 0.085480 Eh
Sum of electronic and zero-point Energies -395.970620 Eh
Sum of electronic and thermal Energies -395.962739 Eh
Sum of electronic and thermal Enthalpies -395.961795 Eh
Sum of electronic and thermal Free Energies -396.004397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1397 -0.3574 -0.0666 2.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9342 -61.6759 -63.1542 3.2451 4.2833 -7.9455

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