GENERAL INFO

Title: 000104684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 14 Br 10 O 6
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: -1696.54995346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 -2.5943 -0.0134 2.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.5117 -310.9096 -354.3555 0.1425 18.4219 0.0314

JOB |

Energies

Energy Value Units
SCF Done: -1696.54997706 Eh
Zero-point correction 0.349475 Eh
Thermal correction to Energy 0.396852 Eh
Thermal correction to Enthalpy 0.397796 Eh
Thermal correction to Gibbs Free Energy 0.248191 Eh
Sum of electronic and zero-point Energies -1696.200502 Eh
Sum of electronic and thermal Energies -1696.153125 Eh
Sum of electronic and thermal Enthalpies -1696.152181 Eh
Sum of electronic and thermal Free Energies -1696.301786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -2.5946 0.0085 2.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-348.4542 -308.4836 -356.4231 -0.0543 18.0881 -0.0138

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