GENERAL INFO

Title: 000142500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76338
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: -437.587834078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4714 -1.3530 0.4407 1.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8472 -70.8153 -76.3849 -0.8396 4.8953 -3.9629

JOB |

Energies

Energy Value Units
SCF Done: -437.587805478 Eh
Zero-point correction 0.176649 Eh
Thermal correction to Energy 0.187657 Eh
Thermal correction to Enthalpy 0.188601 Eh
Thermal correction to Gibbs Free Energy 0.136980 Eh
Sum of electronic and zero-point Energies -437.411157 Eh
Sum of electronic and thermal Energies -437.400148 Eh
Sum of electronic and thermal Enthalpies -437.399204 Eh
Sum of electronic and thermal Free Energies -437.450825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5644 -1.3881 0.0413 1.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1600 -68.8844 -77.4365 0.5225 4.1669 -2.5444

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