GENERAL INFO

Title: 000285583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12BrNO
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: -683.175086872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4709 -1.8258 -1.1785 2.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1968 -111.6324 -109.7735 -6.3922 0.8118 2.4146

JOB |

Energies

Energy Value Units
SCF Done: -683.175095251 Eh
Zero-point correction 0.222701 Eh
Thermal correction to Energy 0.237698 Eh
Thermal correction to Enthalpy 0.238642 Eh
Thermal correction to Gibbs Free Energy 0.177002 Eh
Sum of electronic and zero-point Energies -682.952394 Eh
Sum of electronic and thermal Energies -682.937397 Eh
Sum of electronic and thermal Enthalpies -682.936453 Eh
Sum of electronic and thermal Free Energies -682.998093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3430 -0.5204 -2.1347 2.2238

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6747 -110.1897 -108.8765 -5.0191 5.5369 3.5836

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