GENERAL INFO

Title: 000230157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Br2O3
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: -756.435865689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6304 -2.1148 -0.2652 4.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9540 -127.0146 -124.5976 -3.8260 -8.6171 2.6449

JOB |

Energies

Energy Value Units
SCF Done: -756.435894466 Eh
Zero-point correction 0.262562 Eh
Thermal correction to Energy 0.282199 Eh
Thermal correction to Enthalpy 0.283144 Eh
Thermal correction to Gibbs Free Energy 0.211323 Eh
Sum of electronic and zero-point Energies -756.173333 Eh
Sum of electronic and thermal Energies -756.153695 Eh
Sum of electronic and thermal Enthalpies -756.152751 Eh
Sum of electronic and thermal Free Energies -756.224572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9002 1.5508 0.3225 4.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7743 -126.1015 -121.0163 -2.1800 8.3362 2.9744

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