GENERAL INFO

Title: 000293665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14BrNO
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: -608.221877017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4423 -1.5277 2.3283 3.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2365 -94.7350 -101.9983 -3.7316 0.0970 -0.4431

JOB |

Energies

Energy Value Units
SCF Done: -608.221871917 Eh
Zero-point correction 0.231204 Eh
Thermal correction to Energy 0.245098 Eh
Thermal correction to Enthalpy 0.246042 Eh
Thermal correction to Gibbs Free Energy 0.188953 Eh
Sum of electronic and zero-point Energies -607.990668 Eh
Sum of electronic and thermal Energies -607.976774 Eh
Sum of electronic and thermal Enthalpies -607.975830 Eh
Sum of electronic and thermal Free Energies -608.032919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8127 2.5324 0.3679 3.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4484 -96.2027 -97.5675 1.7749 1.6328 2.9849

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