GENERAL INFO

Title: 000285605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11BrO2
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: -626.881388920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0436 0.9664 -0.0514 0.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0554 -91.3028 -101.9988 -10.3945 0.5092 -0.3898

JOB |

Energies

Energy Value Units
SCF Done: -626.881379764 Eh
Zero-point correction 0.195164 Eh
Thermal correction to Energy 0.210386 Eh
Thermal correction to Enthalpy 0.211330 Eh
Thermal correction to Gibbs Free Energy 0.149240 Eh
Sum of electronic and zero-point Energies -626.686215 Eh
Sum of electronic and thermal Energies -626.670994 Eh
Sum of electronic and thermal Enthalpies -626.670050 Eh
Sum of electronic and thermal Free Energies -626.732140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0171 -0.9686 -0.0022 0.9687

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5864 -90.9250 -102.0105 -11.3630 -0.0178 -0.0519

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