GENERAL INFO

Title: 000232511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrO4
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: -739.083861723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3978 3.0956 0.2512 3.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9950 -103.2900 -105.0708 -0.2983 -2.7173 3.5120

JOB |

Energies

Energy Value Units
SCF Done: -739.083863720 Eh
Zero-point correction 0.200398 Eh
Thermal correction to Energy 0.215183 Eh
Thermal correction to Enthalpy 0.216127 Eh
Thermal correction to Gibbs Free Energy 0.155651 Eh
Sum of electronic and zero-point Energies -738.883466 Eh
Sum of electronic and thermal Energies -738.868680 Eh
Sum of electronic and thermal Enthalpies -738.867736 Eh
Sum of electronic and thermal Free Energies -738.928212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4016 -3.0931 0.2751 3.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0776 -99.4937 -104.9979 -0.2315 2.7778 -3.7161

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