GENERAL INFO

Title: 000292240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13BrO2
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: -666.126165806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5992 0.1096 0.2159 1.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7570 -88.6740 -107.6275 2.3304 -6.9652 -7.9727

JOB |

Energies

Energy Value Units
SCF Done: -666.126184855 Eh
Zero-point correction 0.224073 Eh
Thermal correction to Energy 0.240101 Eh
Thermal correction to Enthalpy 0.241046 Eh
Thermal correction to Gibbs Free Energy 0.180186 Eh
Sum of electronic and zero-point Energies -665.902112 Eh
Sum of electronic and thermal Energies -665.886084 Eh
Sum of electronic and thermal Enthalpies -665.885139 Eh
Sum of electronic and thermal Free Energies -665.945999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5899 0.2194 0.1977 1.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8675 -88.1000 -107.7673 1.6609 -6.2890 -8.0937

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