GENERAL INFO

Title: 000273277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10Br2O4
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: -1018.28055203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0008 0.3566 0.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8267 -171.0175 -148.2031 -12.9801 -0.0108 -0.0317

JOB |

Energies

Energy Value Units
SCF Done: -1018.28055186 Eh
Zero-point correction 0.229372 Eh
Thermal correction to Energy 0.250451 Eh
Thermal correction to Enthalpy 0.251396 Eh
Thermal correction to Gibbs Free Energy 0.175833 Eh
Sum of electronic and zero-point Energies -1018.051180 Eh
Sum of electronic and thermal Energies -1018.030100 Eh
Sum of electronic and thermal Enthalpies -1018.029156 Eh
Sum of electronic and thermal Free Energies -1018.104718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0012 -0.3566 0.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8378 -171.0064 -148.1821 12.9853 0.0060 0.0027

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