GENERAL INFO

Title: 000270423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrO3
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: -625.897924461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3234 0.5069 -0.0239 7.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9075 -86.4998 -94.1244 12.7114 3.1140 -5.1326

JOB |

Energies

Energy Value Units
SCF Done: -625.897927260 Eh
Zero-point correction 0.188138 Eh
Thermal correction to Energy 0.203004 Eh
Thermal correction to Enthalpy 0.203948 Eh
Thermal correction to Gibbs Free Energy 0.143504 Eh
Sum of electronic and zero-point Energies -625.709789 Eh
Sum of electronic and thermal Energies -625.694923 Eh
Sum of electronic and thermal Enthalpies -625.693979 Eh
Sum of electronic and thermal Free Energies -625.754423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2400 0.7707 0.9323 7.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1643 -87.5842 -93.1618 -13.6901 4.8232 3.5455

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