GENERAL INFO

Title: 000272084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21BrO8
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: -1312.09911591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9596 1.0871 -0.4770 1.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7663 -184.1887 -154.1266 -1.7540 -6.9987 -13.3992

JOB |

Energies

Energy Value Units
SCF Done: -1312.09907240 Eh
Zero-point correction 0.365441 Eh
Thermal correction to Energy 0.393163 Eh
Thermal correction to Enthalpy 0.394107 Eh
Thermal correction to Gibbs Free Energy 0.302025 Eh
Sum of electronic and zero-point Energies -1311.733631 Eh
Sum of electronic and thermal Energies -1311.705909 Eh
Sum of electronic and thermal Enthalpies -1311.704965 Eh
Sum of electronic and thermal Free Energies -1311.797047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6304 1.3419 0.3634 1.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8576 -181.0487 -156.0459 -12.4205 -1.4531 15.3683

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