GENERAL INFO

Title: 000291679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15BrO3
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: -704.439823122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0196 -1.5298 1.6635 2.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2487 -109.7618 -104.8402 -10.6646 -8.2419 -0.6402

JOB |

Energies

Energy Value Units
SCF Done: -704.439823813 Eh
Zero-point correction 0.242585 Eh
Thermal correction to Energy 0.260387 Eh
Thermal correction to Enthalpy 0.261331 Eh
Thermal correction to Gibbs Free Energy 0.195614 Eh
Sum of electronic and zero-point Energies -704.197239 Eh
Sum of electronic and thermal Energies -704.179437 Eh
Sum of electronic and thermal Enthalpies -704.178492 Eh
Sum of electronic and thermal Free Energies -704.244210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4514 -1.4270 1.6934 2.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8838 -105.1066 -105.1176 -14.0137 -6.7762 1.3552

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