GENERAL INFO

Title: 000053021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Br 1 N 2 O 1
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: -625.454179521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3040 -1.0687 3.3431 4.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0287 -94.2607 -102.4788 -8.9356 -6.7039 -1.2691

JOB |

Energies

Energy Value Units
SCF Done: -625.454231494 Eh
Zero-point correction 0.241513 Eh
Thermal correction to Energy 0.257727 Eh
Thermal correction to Enthalpy 0.258671 Eh
Thermal correction to Gibbs Free Energy 0.194628 Eh
Sum of electronic and zero-point Energies -625.212718 Eh
Sum of electronic and thermal Energies -625.196505 Eh
Sum of electronic and thermal Enthalpies -625.195561 Eh
Sum of electronic and thermal Free Energies -625.259603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7171 0.9667 -2.9124 4.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6714 -91.1820 -103.6298 4.1003 10.6198 0.1813

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