GENERAL INFO

Title: 000223379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrO2
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: -549.588415792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0754 -3.1324 -0.0013 3.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1186 -80.7660 -85.5998 18.5865 0.0050 -0.0126

JOB |

Energies

Energy Value Units
SCF Done: -549.588403584 Eh
Zero-point correction 0.163760 Eh
Thermal correction to Energy 0.175824 Eh
Thermal correction to Enthalpy 0.176768 Eh
Thermal correction to Gibbs Free Energy 0.124155 Eh
Sum of electronic and zero-point Energies -549.424643 Eh
Sum of electronic and thermal Energies -549.412580 Eh
Sum of electronic and thermal Enthalpies -549.411636 Eh
Sum of electronic and thermal Free Energies -549.464249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7748 -3.0362 -0.0013 3.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9920 -71.9245 -85.5997 18.1491 0.0095 -0.0116

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