GENERAL INFO

Title: 000257256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24Br2O4
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: -874.471541195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0140 -0.0014 -0.2187 0.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8250 -137.7406 -141.1570 34.1095 0.3946 0.1411

JOB |

Energies

Energy Value Units
SCF Done: -874.471546584 Eh
Zero-point correction 0.361462 Eh
Thermal correction to Energy 0.386976 Eh
Thermal correction to Enthalpy 0.387920 Eh
Thermal correction to Gibbs Free Energy 0.297909 Eh
Sum of electronic and zero-point Energies -874.110084 Eh
Sum of electronic and thermal Energies -874.084571 Eh
Sum of electronic and thermal Enthalpies -874.083627 Eh
Sum of electronic and thermal Free Energies -874.173638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0134 0.0026 -0.2185 0.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7852 -131.7730 -141.3400 32.8622 -0.0415 0.0287

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