GENERAL INFO

Title: 000039405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -644.124079475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7342 4.0948 1.5110 4.4260

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7541 -93.8845 -102.0842 5.1024 -8.5072 3.4014

JOB |

Energies

Energy Value Units
SCF Done: -644.124022182 Eh
Zero-point correction 0.207645 Eh
Thermal correction to Energy 0.223028 Eh
Thermal correction to Enthalpy 0.223972 Eh
Thermal correction to Gibbs Free Energy 0.161445 Eh
Sum of electronic and zero-point Energies -643.916377 Eh
Sum of electronic and thermal Energies -643.900995 Eh
Sum of electronic and thermal Enthalpies -643.900050 Eh
Sum of electronic and thermal Free Energies -643.962577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2457 4.3116 -0.9678 4.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0827 -90.3576 -102.5211 1.9777 -10.1386 -1.6924

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