GENERAL INFO

Title: 000131829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Br 1 N 5
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: -713.773156453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5258 -1.5996 0.1618 2.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0059 -100.5036 -115.4616 10.0627 0.9460 1.5073

JOB |

Energies

Energy Value Units
SCF Done: -713.773130325 Eh
Zero-point correction 0.245712 Eh
Thermal correction to Energy 0.261361 Eh
Thermal correction to Enthalpy 0.262305 Eh
Thermal correction to Gibbs Free Energy 0.201330 Eh
Sum of electronic and zero-point Energies -713.527419 Eh
Sum of electronic and thermal Energies -713.511770 Eh
Sum of electronic and thermal Enthalpies -713.510825 Eh
Sum of electronic and thermal Free Energies -713.571800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5962 1.5247 0.2036 2.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3276 -101.1022 -115.5485 12.3455 -0.4650 -1.2495

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