GENERAL INFO

Title: 000086235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 Br 1 N 3 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: -757.043466266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4598 1.1775 -3.0240 7.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8367 -109.4029 -106.7616 8.0201 3.3947 -4.9290

JOB |

Energies

Energy Value Units
SCF Done: -757.043378482 Eh
Zero-point correction 0.287327 Eh
Thermal correction to Energy 0.304755 Eh
Thermal correction to Enthalpy 0.305700 Eh
Thermal correction to Gibbs Free Energy 0.237722 Eh
Sum of electronic and zero-point Energies -756.756052 Eh
Sum of electronic and thermal Energies -756.738623 Eh
Sum of electronic and thermal Enthalpies -756.737679 Eh
Sum of electronic and thermal Free Energies -756.805656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1689 3.7605 -0.2207 7.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8956 -102.9589 -112.1130 4.7980 8.0936 -3.9738

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