GENERAL INFO

Title: 000160572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 11 Br 3 O 2
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: -1338.74934498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5420 0.7859 -0.0033 3.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8960 -217.6200 -232.2834 35.0788 0.0125 -0.0195

JOB |

Energies

Energy Value Units
SCF Done: -1338.74935372 Eh
Zero-point correction 0.310058 Eh
Thermal correction to Energy 0.335050 Eh
Thermal correction to Enthalpy 0.335994 Eh
Thermal correction to Gibbs Free Energy 0.253372 Eh
Sum of electronic and zero-point Energies -1338.439295 Eh
Sum of electronic and thermal Energies -1338.414304 Eh
Sum of electronic and thermal Enthalpies -1338.413360 Eh
Sum of electronic and thermal Free Energies -1338.495982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5735 -0.6278 -0.0033 3.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3892 -220.6360 -232.2824 37.2606 -0.0066 0.0202

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