GENERAL INFO

Title: 000242401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14BrNO
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: -874.654320119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6714 5.1076 0.1630 5.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0890 -130.9780 -137.6518 0.0053 -4.5938 3.2754

JOB |

Energies

Energy Value Units
SCF Done: -874.654251691 Eh
Zero-point correction 0.274071 Eh
Thermal correction to Energy 0.292547 Eh
Thermal correction to Enthalpy 0.293491 Eh
Thermal correction to Gibbs Free Energy 0.224228 Eh
Sum of electronic and zero-point Energies -874.380181 Eh
Sum of electronic and thermal Energies -874.361704 Eh
Sum of electronic and thermal Enthalpies -874.360760 Eh
Sum of electronic and thermal Free Energies -874.430024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6996 4.4176 -0.2199 5.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7279 -129.3656 -138.5231 -4.8090 -3.3322 -3.8879

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