GENERAL INFO

Title: 000232059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15BrO4
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: -703.501380107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4916 0.6145 2.8371 2.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7177 -96.0144 -98.5459 2.5838 1.6935 -1.8162

JOB |

Energies

Energy Value Units
SCF Done: -703.501353177 Eh
Zero-point correction 0.239912 Eh
Thermal correction to Energy 0.255669 Eh
Thermal correction to Enthalpy 0.256614 Eh
Thermal correction to Gibbs Free Energy 0.195958 Eh
Sum of electronic and zero-point Energies -703.261441 Eh
Sum of electronic and thermal Energies -703.245684 Eh
Sum of electronic and thermal Enthalpies -703.244740 Eh
Sum of electronic and thermal Free Energies -703.305396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7857 0.8720 2.7000 2.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6349 -95.8708 -97.2520 2.2198 0.0124 -1.5338

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