GENERAL INFO

Title: 000163754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 13 Br 1
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: -896.508633565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5580 2.6449 -1.7052 3.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7348 -138.9639 -155.7580 -7.7258 4.2675 9.0268

JOB |

Energies

Energy Value Units
SCF Done: -896.508710337 Eh
Zero-point correction 0.281793 Eh
Thermal correction to Energy 0.298292 Eh
Thermal correction to Enthalpy 0.299237 Eh
Thermal correction to Gibbs Free Energy 0.236982 Eh
Sum of electronic and zero-point Energies -896.226918 Eh
Sum of electronic and thermal Energies -896.210418 Eh
Sum of electronic and thermal Enthalpies -896.209474 Eh
Sum of electronic and thermal Free Energies -896.271729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9125 1.3837 1.3889 3.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0780 -126.8117 -153.3219 8.4010 8.1966 -5.3034

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