GENERAL INFO

Title: 000068522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 1 O 1
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: -437.579124195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5948 2.1348 -0.0063 2.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1866 -69.8128 -78.4576 4.7785 0.0553 -0.2352

JOB |

Energies

Energy Value Units
SCF Done: -437.579101659 Eh
Zero-point correction 0.176930 Eh
Thermal correction to Energy 0.188041 Eh
Thermal correction to Enthalpy 0.188985 Eh
Thermal correction to Gibbs Free Energy 0.137027 Eh
Sum of electronic and zero-point Energies -437.402172 Eh
Sum of electronic and thermal Energies -437.391061 Eh
Sum of electronic and thermal Enthalpies -437.390117 Eh
Sum of electronic and thermal Free Energies -437.442075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6443 2.0969 0.0023 2.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2885 -69.4965 -78.4604 -1.0919 0.0084 -0.0027

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