GENERAL INFO

Title: 000262315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12Br2O2
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: -907.271206165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4255 0.8279 -1.0047 1.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2855 -155.2267 -146.6986 1.8466 -2.4459 2.3726

JOB |

Energies

Energy Value Units
SCF Done: -907.271180522 Eh
Zero-point correction 0.250108 Eh
Thermal correction to Energy 0.270298 Eh
Thermal correction to Enthalpy 0.271243 Eh
Thermal correction to Gibbs Free Energy 0.196128 Eh
Sum of electronic and zero-point Energies -907.021073 Eh
Sum of electronic and thermal Energies -907.000882 Eh
Sum of electronic and thermal Enthalpies -906.999938 Eh
Sum of electronic and thermal Free Energies -907.075053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4248 0.0916 -1.2989 1.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1439 -148.8314 -153.2441 -0.0342 2.8905 -4.3590

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