GENERAL INFO

Title: 000113925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 1 O 3
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: -587.852270572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3666 -2.5018 0.6846 4.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4962 -81.3034 -88.1483 2.7907 -0.9577 -3.8845

JOB |

Energies

Energy Value Units
SCF Done: -587.852308014 Eh
Zero-point correction 0.184259 Eh
Thermal correction to Energy 0.197642 Eh
Thermal correction to Enthalpy 0.198586 Eh
Thermal correction to Gibbs Free Energy 0.141771 Eh
Sum of electronic and zero-point Energies -587.668049 Eh
Sum of electronic and thermal Energies -587.654666 Eh
Sum of electronic and thermal Enthalpies -587.653722 Eh
Sum of electronic and thermal Free Energies -587.710537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6933 3.2871 0.0439 4.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0753 -75.7442 -89.6805 0.7182 -0.2029 -1.3739

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