GENERAL INFO

Title: 000135157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Br 4 O 10
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: -1616.02245336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5523 2.0820 2.5430 3.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.0039 -226.0463 -253.7612 0.2227 -1.0740 -3.0407

JOB |

Energies

Energy Value Units
SCF Done: -1616.02239702 Eh
Zero-point correction 0.383532 Eh
Thermal correction to Energy 0.419730 Eh
Thermal correction to Enthalpy 0.420674 Eh
Thermal correction to Gibbs Free Energy 0.312456 Eh
Sum of electronic and zero-point Energies -1615.638865 Eh
Sum of electronic and thermal Energies -1615.602667 Eh
Sum of electronic and thermal Enthalpies -1615.601723 Eh
Sum of electronic and thermal Free Energies -1615.709941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1581 -3.0517 -1.3246 3.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2350 -232.8557 -246.8399 -0.5454 2.4597 -12.3501

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