GENERAL INFO

Title: 000137757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70743
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: -550.785591301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0440 -0.7235 0.7077 3.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7975 -82.9259 -87.9580 -18.2967 -0.7349 -1.3387

JOB |

Energies

Energy Value Units
SCF Done: -550.785560351 Eh
Zero-point correction 0.183315 Eh
Thermal correction to Energy 0.197239 Eh
Thermal correction to Enthalpy 0.198183 Eh
Thermal correction to Gibbs Free Energy 0.140709 Eh
Sum of electronic and zero-point Energies -550.602245 Eh
Sum of electronic and thermal Energies -550.588322 Eh
Sum of electronic and thermal Enthalpies -550.587378 Eh
Sum of electronic and thermal Free Energies -550.644852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1979 2.1946 0.8023 3.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8416 -65.5592 -88.2436 -7.1708 2.6328 1.1511

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