GENERAL INFO

Title: 000253242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H11Br3O2
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: -1338.73588571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8819 -0.9734 -0.5441 1.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4591 -224.6130 -233.2667 32.3315 1.5196 -0.2383

JOB |

Energies

Energy Value Units
SCF Done: -1338.73594081 Eh
Zero-point correction 0.309000 Eh
Thermal correction to Energy 0.334998 Eh
Thermal correction to Enthalpy 0.335942 Eh
Thermal correction to Gibbs Free Energy 0.249798 Eh
Sum of electronic and zero-point Energies -1338.426940 Eh
Sum of electronic and thermal Energies -1338.400943 Eh
Sum of electronic and thermal Enthalpies -1338.399999 Eh
Sum of electronic and thermal Free Energies -1338.486143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8085 1.0826 0.4394 1.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0955 -229.6840 -233.4064 -29.7146 -0.2596 0.2925

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