GENERAL INFO

Title: 000157758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Br 1 N 3 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: -905.975195635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9498 -1.2151 -1.2877 2.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8705 -129.9283 -128.1929 14.4592 -1.4545 6.9420

JOB |

Energies

Energy Value Units
SCF Done: -905.975190615 Eh
Zero-point correction 0.253946 Eh
Thermal correction to Energy 0.273846 Eh
Thermal correction to Enthalpy 0.274790 Eh
Thermal correction to Gibbs Free Energy 0.203849 Eh
Sum of electronic and zero-point Energies -905.721244 Eh
Sum of electronic and thermal Energies -905.701345 Eh
Sum of electronic and thermal Enthalpies -905.700401 Eh
Sum of electronic and thermal Free Energies -905.771341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8101 1.4513 -1.2468 2.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1559 -130.7266 -129.3141 15.3163 1.3184 -6.5717

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