GENERAL INFO

Title: 000222842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Br2O2
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: -945.342308482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.6667 0.0001 4.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4335 -150.9607 -136.9745 0.0002 -17.9373 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -945.342226945 Eh
Zero-point correction 0.256456 Eh
Thermal correction to Energy 0.275946 Eh
Thermal correction to Enthalpy 0.276890 Eh
Thermal correction to Gibbs Free Energy 0.207386 Eh
Sum of electronic and zero-point Energies -945.085771 Eh
Sum of electronic and thermal Energies -945.066281 Eh
Sum of electronic and thermal Enthalpies -945.065337 Eh
Sum of electronic and thermal Free Energies -945.134841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.6667 0.0000 4.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2575 -144.3291 -133.1542 0.0000 -13.5297 0.0000

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