GENERAL INFO

Title: 000239444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13BrO2
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: -704.229284385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3574 -0.5987 -0.7715 1.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9821 -108.3577 -113.1804 -2.8839 -1.6000 6.3275

JOB |

Energies

Energy Value Units
SCF Done: -704.229256085 Eh
Zero-point correction 0.232734 Eh
Thermal correction to Energy 0.248142 Eh
Thermal correction to Enthalpy 0.249086 Eh
Thermal correction to Gibbs Free Energy 0.185744 Eh
Sum of electronic and zero-point Energies -703.996523 Eh
Sum of electronic and thermal Energies -703.981114 Eh
Sum of electronic and thermal Enthalpies -703.980170 Eh
Sum of electronic and thermal Free Energies -704.043512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9251 -1.1320 -0.8119 1.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9321 -101.4239 -113.5208 -9.4072 0.6524 7.0108

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