GENERAL INFO

Title: 000262371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168469
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: -683.121159352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7879 -4.7042 0.8414 4.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5037 -99.7305 -110.5381 14.2407 -1.3993 -4.7950

JOB |

Energies

Energy Value Units
SCF Done: -683.121185209 Eh
Zero-point correction 0.220286 Eh
Thermal correction to Energy 0.235748 Eh
Thermal correction to Enthalpy 0.236692 Eh
Thermal correction to Gibbs Free Energy 0.175161 Eh
Sum of electronic and zero-point Energies -682.900899 Eh
Sum of electronic and thermal Energies -682.885437 Eh
Sum of electronic and thermal Enthalpies -682.884493 Eh
Sum of electronic and thermal Free Energies -682.946024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1456 4.8392 -0.1373 4.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7515 -88.4107 -112.1831 10.3557 -1.1912 3.1665

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