GENERAL INFO

Title: 000282437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15Br
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: -783.473888477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9036 1.5978 -0.5481 2.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0558 -118.5807 -138.7425 7.8397 -1.0062 -0.0859

JOB |

Energies

Energy Value Units
SCF Done: -783.473863798 Eh
Zero-point correction 0.282333 Eh
Thermal correction to Energy 0.299376 Eh
Thermal correction to Enthalpy 0.300321 Eh
Thermal correction to Gibbs Free Energy 0.237386 Eh
Sum of electronic and zero-point Energies -783.191531 Eh
Sum of electronic and thermal Energies -783.174487 Eh
Sum of electronic and thermal Enthalpies -783.173543 Eh
Sum of electronic and thermal Free Energies -783.236478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2941 1.0670 -0.2716 2.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0151 -114.0640 -138.4122 5.0292 -1.1462 1.1471

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