GENERAL INFO

Title: 000057801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Br 1 N 1 O 2
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: -953.355560279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6366 -4.5351 -0.8578 5.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6681 -143.3168 -148.0654 -18.3882 -1.8505 -1.5245

JOB |

Energies

Energy Value Units
SCF Done: -953.355546592 Eh
Zero-point correction 0.342963 Eh
Thermal correction to Energy 0.364698 Eh
Thermal correction to Enthalpy 0.365643 Eh
Thermal correction to Gibbs Free Energy 0.290013 Eh
Sum of electronic and zero-point Energies -953.012583 Eh
Sum of electronic and thermal Energies -952.990848 Eh
Sum of electronic and thermal Enthalpies -952.989904 Eh
Sum of electronic and thermal Free Energies -953.065534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6344 -4.5654 0.6855 5.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5340 -139.5377 -148.0494 18.0376 -0.4067 1.8043

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