GENERAL INFO

Title: 000130617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 26 Br 2 O 4
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: -1408.43054139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3063 3.5455 -1.2866 3.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5789 -223.0189 -213.7882 -2.4079 1.2037 5.0628

JOB |

Energies

Energy Value Units
SCF Done: -1408.43047005 Eh
Zero-point correction 0.463372 Eh
Thermal correction to Energy 0.497494 Eh
Thermal correction to Enthalpy 0.498438 Eh
Thermal correction to Gibbs Free Energy 0.386991 Eh
Sum of electronic and zero-point Energies -1407.967098 Eh
Sum of electronic and thermal Energies -1407.932976 Eh
Sum of electronic and thermal Enthalpies -1407.932032 Eh
Sum of electronic and thermal Free Energies -1408.043479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4061 3.5816 -1.1526 3.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.8474 -216.5063 -213.5247 -2.1293 0.5181 3.7482

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