GENERAL INFO

Title: 000123566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -475.600965202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0776 -1.0694 0.9269 2.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9024 -78.4907 -79.7273 -5.7021 3.0194 0.4865

JOB |

Energies

Energy Value Units
SCF Done: -475.600935543 Eh
Zero-point correction 0.181444 Eh
Thermal correction to Energy 0.193158 Eh
Thermal correction to Enthalpy 0.194102 Eh
Thermal correction to Gibbs Free Energy 0.141788 Eh
Sum of electronic and zero-point Energies -475.419491 Eh
Sum of electronic and thermal Energies -475.407778 Eh
Sum of electronic and thermal Enthalpies -475.406834 Eh
Sum of electronic and thermal Free Energies -475.459147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9743 -1.2708 0.8988 2.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5163 -78.1447 -79.3956 -6.7261 2.9654 0.2708

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