GENERAL INFO

Title: 000208335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Br 1 N 2 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: -700.640191498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8761 2.4699 0.0691 4.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4384 -117.7660 -103.8794 -4.2625 -0.0848 -0.4126

JOB |

Energies

Energy Value Units
SCF Done: -700.640190699 Eh
Zero-point correction 0.247932 Eh
Thermal correction to Energy 0.262639 Eh
Thermal correction to Enthalpy 0.263583 Eh
Thermal correction to Gibbs Free Energy 0.204693 Eh
Sum of electronic and zero-point Energies -700.392259 Eh
Sum of electronic and thermal Energies -700.377552 Eh
Sum of electronic and thermal Enthalpies -700.376608 Eh
Sum of electronic and thermal Free Energies -700.435498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7989 3.6463 0.0044 4.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7003 -107.9370 -103.8669 -13.5408 -0.0064 0.0185

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