GENERAL INFO

Title: 000284686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23BrN2
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: -897.564868370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0749 3.4348 -0.4240 5.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0813 -150.0658 -148.3248 -9.7653 0.1177 2.6273

JOB |

Energies

Energy Value Units
SCF Done: -897.564943575 Eh
Zero-point correction 0.382423 Eh
Thermal correction to Energy 0.403561 Eh
Thermal correction to Enthalpy 0.404506 Eh
Thermal correction to Gibbs Free Energy 0.329536 Eh
Sum of electronic and zero-point Energies -897.182521 Eh
Sum of electronic and thermal Energies -897.161382 Eh
Sum of electronic and thermal Enthalpies -897.160438 Eh
Sum of electronic and thermal Free Energies -897.235407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9331 -3.5269 0.8211 5.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1510 -144.4864 -149.3892 11.4874 0.2447 2.7732

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