GENERAL INFO

Title: 000023713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -623.331817715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1385 3.2913 -0.0389 3.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2932 -102.0453 -92.7100 13.7183 -0.0421 0.0641

JOB |

Energies

Energy Value Units
SCF Done: -623.331772630 Eh
Zero-point correction 0.211459 Eh
Thermal correction to Energy 0.224862 Eh
Thermal correction to Enthalpy 0.225806 Eh
Thermal correction to Gibbs Free Energy 0.171608 Eh
Sum of electronic and zero-point Energies -623.120313 Eh
Sum of electronic and thermal Energies -623.106911 Eh
Sum of electronic and thermal Enthalpies -623.105967 Eh
Sum of electronic and thermal Free Energies -623.160164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2100 3.7344 0.0268 3.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3560 -91.9435 -92.7083 -14.9728 0.0181 -0.0201

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