GENERAL INFO

Title: 000243025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4BrNO4
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: -637.345200809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9679 -1.2645 0.0852 2.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3704 -71.9388 -82.5742 -9.9729 0.4354 -0.6443

JOB |

Energies

Energy Value Units
SCF Done: -637.345171283 Eh
Zero-point correction 0.103185 Eh
Thermal correction to Energy 0.114694 Eh
Thermal correction to Enthalpy 0.115639 Eh
Thermal correction to Gibbs Free Energy 0.062741 Eh
Sum of electronic and zero-point Energies -637.241987 Eh
Sum of electronic and thermal Energies -637.230477 Eh
Sum of electronic and thermal Enthalpies -637.229533 Eh
Sum of electronic and thermal Free Energies -637.282430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2745 -0.5511 -0.0233 2.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7516 -69.3521 -82.6078 -0.9802 -0.1223 -0.0392

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