GENERAL INFO

Title: 000190243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -698.479142752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9661 -3.1396 -0.3519 4.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4032 -112.4815 -103.9508 -5.2153 10.9038 -2.1443

JOB |

Energies

Energy Value Units
SCF Done: -698.479178635 Eh
Zero-point correction 0.216867 Eh
Thermal correction to Energy 0.233285 Eh
Thermal correction to Enthalpy 0.234229 Eh
Thermal correction to Gibbs Free Energy 0.171218 Eh
Sum of electronic and zero-point Energies -698.262311 Eh
Sum of electronic and thermal Energies -698.245894 Eh
Sum of electronic and thermal Enthalpies -698.244950 Eh
Sum of electronic and thermal Free Energies -698.307961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7935 3.9103 0.5186 4.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8391 -102.4633 -104.3455 14.2936 -9.2397 -5.3281

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