GENERAL INFO

Title: 000232499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15BrO4
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: -779.513427946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9973 1.2777 -0.8930 1.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6862 -110.9156 -105.0399 -3.5911 -1.5333 1.8159

JOB |

Energies

Energy Value Units
SCF Done: -779.513374716 Eh
Zero-point correction 0.248595 Eh
Thermal correction to Energy 0.266611 Eh
Thermal correction to Enthalpy 0.267555 Eh
Thermal correction to Gibbs Free Energy 0.199148 Eh
Sum of electronic and zero-point Energies -779.264780 Eh
Sum of electronic and thermal Energies -779.246764 Eh
Sum of electronic and thermal Enthalpies -779.245820 Eh
Sum of electronic and thermal Free Energies -779.314227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0609 -1.2862 0.8023 1.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9878 -110.6104 -104.7187 3.2009 1.6069 0.9262

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