GENERAL INFO

Title: 000285465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179260
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: -568.998803858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2720 -3.5207 -1.2141 3.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2617 -98.3193 -91.5627 -1.7339 -4.7637 -6.2452

JOB |

Energies

Energy Value Units
SCF Done: -568.998848675 Eh
Zero-point correction 0.205460 Eh
Thermal correction to Energy 0.218607 Eh
Thermal correction to Enthalpy 0.219551 Eh
Thermal correction to Gibbs Free Energy 0.164683 Eh
Sum of electronic and zero-point Energies -568.793389 Eh
Sum of electronic and thermal Energies -568.780242 Eh
Sum of electronic and thermal Enthalpies -568.779298 Eh
Sum of electronic and thermal Free Energies -568.834166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9327 2.3838 1.0964 3.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4907 -93.4284 -90.9926 2.2868 6.0943 -2.3856

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