GENERAL INFO

Title: 000073557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -469.188240655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2488 -0.3035 -0.2534 1.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4219 -58.5185 -65.8452 4.8171 -3.4730 -1.5235

JOB |

Energies

Energy Value Units
SCF Done: -469.188238173 Eh
Zero-point correction 0.092130 Eh
Thermal correction to Energy 0.101902 Eh
Thermal correction to Enthalpy 0.102846 Eh
Thermal correction to Gibbs Free Energy 0.054518 Eh
Sum of electronic and zero-point Energies -469.096108 Eh
Sum of electronic and thermal Energies -469.086336 Eh
Sum of electronic and thermal Enthalpies -469.085392 Eh
Sum of electronic and thermal Free Energies -469.133720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0291 -0.5618 -0.5840 1.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3822 -55.5156 -66.7547 5.7501 0.4375 0.6819

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