GENERAL INFO

Title: 000177796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -476.834814894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1729 -2.0769 0.1634 3.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3750 -76.7009 -84.4218 -5.3186 0.5383 -0.9929

JOB |

Energies

Energy Value Units
SCF Done: -476.834798115 Eh
Zero-point correction 0.203790 Eh
Thermal correction to Energy 0.216841 Eh
Thermal correction to Enthalpy 0.217785 Eh
Thermal correction to Gibbs Free Energy 0.160720 Eh
Sum of electronic and zero-point Energies -476.631008 Eh
Sum of electronic and thermal Energies -476.617957 Eh
Sum of electronic and thermal Enthalpies -476.617013 Eh
Sum of electronic and thermal Free Energies -476.674078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2027 -2.0511 -0.0008 3.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8055 -76.4353 -84.5511 2.0003 0.0642 0.0220

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