GENERAL INFO

Title: 000126818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -736.730775800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5162 2.9442 -1.8921 5.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6496 -114.3041 -99.8790 12.1853 -5.3524 -4.0703

JOB |

Energies

Energy Value Units
SCF Done: -736.730773580 Eh
Zero-point correction 0.156182 Eh
Thermal correction to Energy 0.169552 Eh
Thermal correction to Enthalpy 0.170497 Eh
Thermal correction to Gibbs Free Energy 0.113484 Eh
Sum of electronic and zero-point Energies -736.574592 Eh
Sum of electronic and thermal Energies -736.561221 Eh
Sum of electronic and thermal Enthalpies -736.560277 Eh
Sum of electronic and thermal Free Energies -736.617289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9072 -4.3967 2.2050 5.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3913 -124.6128 -98.3595 2.4624 5.6875 2.0249

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