GENERAL INFO

Title: 000059568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Br 1 N 2 O 3
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: -774.615850642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8670 -1.2154 0.4147 2.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7440 -104.5829 -111.8283 9.0105 4.1890 -3.9761

JOB |

Energies

Energy Value Units
SCF Done: -774.615838342 Eh
Zero-point correction 0.229858 Eh
Thermal correction to Energy 0.247034 Eh
Thermal correction to Enthalpy 0.247978 Eh
Thermal correction to Gibbs Free Energy 0.180450 Eh
Sum of electronic and zero-point Energies -774.385981 Eh
Sum of electronic and thermal Energies -774.368804 Eh
Sum of electronic and thermal Enthalpies -774.367860 Eh
Sum of electronic and thermal Free Energies -774.435388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5784 1.5739 0.4079 2.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3476 -101.4595 -110.8744 11.7377 -4.6347 2.8229

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