GENERAL INFO

Title: 000283112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180461
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: -683.125930067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6299 -2.7890 0.0864 2.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4094 -100.3580 -112.0121 -1.5054 0.5717 -0.1851

JOB |

Energies

Energy Value Units
SCF Done: -683.125942807 Eh
Zero-point correction 0.221452 Eh
Thermal correction to Energy 0.236367 Eh
Thermal correction to Enthalpy 0.237311 Eh
Thermal correction to Gibbs Free Energy 0.178563 Eh
Sum of electronic and zero-point Energies -682.904491 Eh
Sum of electronic and thermal Energies -682.889576 Eh
Sum of electronic and thermal Enthalpies -682.888632 Eh
Sum of electronic and thermal Free Energies -682.947380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9767 2.0683 0.0131 2.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6586 -96.1301 -112.0272 -0.0472 -0.0155 -0.0159

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