GENERAL INFO

Title: 000028604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Br 1 N 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: -718.522758359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4236 1.2438 -2.1217 7.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6673 -120.0364 -111.0385 -3.3024 9.6249 -4.0233

JOB |

Energies

Energy Value Units
SCF Done: -718.522731944 Eh
Zero-point correction 0.248339 Eh
Thermal correction to Energy 0.265367 Eh
Thermal correction to Enthalpy 0.266311 Eh
Thermal correction to Gibbs Free Energy 0.200987 Eh
Sum of electronic and zero-point Energies -718.274392 Eh
Sum of electronic and thermal Energies -718.257365 Eh
Sum of electronic and thermal Enthalpies -718.256421 Eh
Sum of electronic and thermal Free Energies -718.321745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7738 0.8493 0.0024 7.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9315 -103.0689 -121.5407 -11.3194 0.0481 0.0613

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