GENERAL INFO

Title: 000279430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H17BrO
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: -1012.02130218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2418 -0.8690 2.6227 2.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2479 -142.8314 -160.4582 6.9342 -6.2476 -5.9930

JOB |

Energies

Energy Value Units
SCF Done: -1012.02132414 Eh
Zero-point correction 0.330945 Eh
Thermal correction to Energy 0.352254 Eh
Thermal correction to Enthalpy 0.353198 Eh
Thermal correction to Gibbs Free Energy 0.276923 Eh
Sum of electronic and zero-point Energies -1011.690379 Eh
Sum of electronic and thermal Energies -1011.669070 Eh
Sum of electronic and thermal Enthalpies -1011.668126 Eh
Sum of electronic and thermal Free Energies -1011.744401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7866 -0.0544 -2.6590 2.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8523 -147.1195 -157.2280 8.2199 2.8415 10.4054

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