GENERAL INFO

Title: 000235992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11BrO
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: -437.583552905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3406 -1.1777 -0.0004 2.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7790 -68.5012 -78.1937 -6.8700 -0.0006 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -437.583528131 Eh
Zero-point correction 0.174704 Eh
Thermal correction to Energy 0.186565 Eh
Thermal correction to Enthalpy 0.187509 Eh
Thermal correction to Gibbs Free Energy 0.136430 Eh
Sum of electronic and zero-point Energies -437.408824 Eh
Sum of electronic and thermal Energies -437.396963 Eh
Sum of electronic and thermal Enthalpies -437.396019 Eh
Sum of electronic and thermal Free Energies -437.447098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2428 -1.3539 0.0000 2.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1578 -67.7331 -78.1931 7.4961 -0.0002 0.0001

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