GENERAL INFO

Title: 000069637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -586.916618905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -3.5489 -2.5600 4.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2861 -91.8371 -78.8057 0.0006 0.0022 -1.3995

JOB |

Energies

Energy Value Units
SCF Done: -586.916595533 Eh
Zero-point correction 0.174416 Eh
Thermal correction to Energy 0.187358 Eh
Thermal correction to Enthalpy 0.188302 Eh
Thermal correction to Gibbs Free Energy 0.132659 Eh
Sum of electronic and zero-point Energies -586.742179 Eh
Sum of electronic and thermal Energies -586.729238 Eh
Sum of electronic and thermal Enthalpies -586.728293 Eh
Sum of electronic and thermal Free Energies -586.783937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -3.2604 -2.9192 4.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2849 -75.1455 -91.1352 -0.0065 0.0036 -2.0930

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