GENERAL INFO

Title: 000244032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrO3
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: -624.735636875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9534 0.6176 -1.4008 3.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7336 -84.7788 -95.4274 -14.6321 -5.1931 -3.9946

JOB |

Energies

Energy Value Units
SCF Done: -624.735633375 Eh
Zero-point correction 0.166312 Eh
Thermal correction to Energy 0.180299 Eh
Thermal correction to Enthalpy 0.181243 Eh
Thermal correction to Gibbs Free Energy 0.122472 Eh
Sum of electronic and zero-point Energies -624.569322 Eh
Sum of electronic and thermal Energies -624.555335 Eh
Sum of electronic and thermal Enthalpies -624.554391 Eh
Sum of electronic and thermal Free Energies -624.613161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6749 -0.4396 -1.9285 3.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2198 -85.7604 -95.1372 -14.3071 0.7300 7.5685

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