GENERAL INFO

Title: 000089259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Br 1 O 2
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: -550.770883339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3103 -4.4618 0.1575 5.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1902 -77.1000 -87.0719 0.9042 -0.9358 -0.0354

JOB |

Energies

Energy Value Units
SCF Done: -550.770876678 Eh
Zero-point correction 0.186703 Eh
Thermal correction to Energy 0.199014 Eh
Thermal correction to Enthalpy 0.199958 Eh
Thermal correction to Gibbs Free Energy 0.146017 Eh
Sum of electronic and zero-point Energies -550.584174 Eh
Sum of electronic and thermal Energies -550.571863 Eh
Sum of electronic and thermal Enthalpies -550.570918 Eh
Sum of electronic and thermal Free Energies -550.624860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4751 -4.3731 0.1344 5.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4937 -77.4213 -87.0483 -4.7165 -0.6688 -0.1305

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