GENERAL INFO

Title: 000289296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12BrNO
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: -568.966930958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4993 2.1010 0.2786 2.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0214 -92.4301 -94.2909 -0.9652 -0.7734 0.1883

JOB |

Energies

Energy Value Units
SCF Done: -568.966880941 Eh
Zero-point correction 0.202921 Eh
Thermal correction to Energy 0.215543 Eh
Thermal correction to Enthalpy 0.216487 Eh
Thermal correction to Gibbs Free Energy 0.162742 Eh
Sum of electronic and zero-point Energies -568.763960 Eh
Sum of electronic and thermal Energies -568.751338 Eh
Sum of electronic and thermal Enthalpies -568.750394 Eh
Sum of electronic and thermal Free Energies -568.804139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8995 1.9840 -0.0002 2.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0311 -89.7032 -94.3270 2.1459 0.0123 0.0184

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