GENERAL INFO

Title: 000096107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64586
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: -550.796016573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5406 -1.4504 0.9944 3.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6767 -85.1632 -86.6739 1.7895 -1.2973 -2.0384

JOB |

Energies

Energy Value Units
SCF Done: -550.796021630 Eh
Zero-point correction 0.184485 Eh
Thermal correction to Energy 0.198024 Eh
Thermal correction to Enthalpy 0.198968 Eh
Thermal correction to Gibbs Free Energy 0.140408 Eh
Sum of electronic and zero-point Energies -550.611536 Eh
Sum of electronic and thermal Energies -550.597997 Eh
Sum of electronic and thermal Enthalpies -550.597053 Eh
Sum of electronic and thermal Free Energies -550.655613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5050 1.8087 0.0104 3.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4671 -83.3378 -88.0895 -4.3052 -0.0585 0.0998

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