GENERAL INFO

Title: 000265164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16Br2O4
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: -869.650996694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1936 -2.1926 1.9176 3.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5663 -135.5794 -146.4460 -5.3229 3.3291 -2.2209

JOB |

Energies

Energy Value Units
SCF Done: -869.650986025 Eh
Zero-point correction 0.271081 Eh
Thermal correction to Energy 0.292994 Eh
Thermal correction to Enthalpy 0.293938 Eh
Thermal correction to Gibbs Free Energy 0.216271 Eh
Sum of electronic and zero-point Energies -869.379905 Eh
Sum of electronic and thermal Energies -869.357992 Eh
Sum of electronic and thermal Enthalpies -869.357048 Eh
Sum of electronic and thermal Free Energies -869.434715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1751 -2.5705 1.8080 3.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9484 -142.5042 -136.2076 4.4114 -1.2140 -5.8195

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