GENERAL INFO

Title: 000002333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Br 2 O 3
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: -906.300332178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4112 -2.8236 2.0763 3.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1552 -140.1339 -147.0425 -5.8985 4.0644 1.3428

JOB |

Energies

Energy Value Units
SCF Done: -906.300334807 Eh
Zero-point correction 0.242204 Eh
Thermal correction to Energy 0.262436 Eh
Thermal correction to Enthalpy 0.263380 Eh
Thermal correction to Gibbs Free Energy 0.190175 Eh
Sum of electronic and zero-point Energies -906.058131 Eh
Sum of electronic and thermal Energies -906.037899 Eh
Sum of electronic and thermal Enthalpies -906.036954 Eh
Sum of electronic and thermal Free Energies -906.110160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8932 3.2641 -0.1849 3.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9845 -142.0641 -143.7427 3.4724 -0.6007 3.9176

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