GENERAL INFO

Title: 000131441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 23 Br 1 O 7
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: -1580.65932571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4855 -1.0112 -0.4462 4.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8438 -198.7014 -215.0583 14.6313 -5.3380 -1.7650

JOB |

Energies

Energy Value Units
SCF Done: -1580.65941768 Eh
Zero-point correction 0.438808 Eh
Thermal correction to Energy 0.470579 Eh
Thermal correction to Enthalpy 0.471523 Eh
Thermal correction to Gibbs Free Energy 0.368143 Eh
Sum of electronic and zero-point Energies -1580.220610 Eh
Sum of electronic and thermal Energies -1580.188839 Eh
Sum of electronic and thermal Enthalpies -1580.187894 Eh
Sum of electronic and thermal Free Energies -1580.291274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4857 0.0159 -1.1085 4.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5150 -192.7860 -214.5547 18.9928 3.8780 -1.9389

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