GENERAL INFO

Title: 000193712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -836.649475070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.4161 4.1198 3.4351 17.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.5219 -105.1728 -131.1243 -32.5828 3.2457 7.2436

JOB |

Energies

Energy Value Units
SCF Done: -836.649407342 Eh
Zero-point correction 0.346076 Eh
Thermal correction to Energy 0.367014 Eh
Thermal correction to Enthalpy 0.367958 Eh
Thermal correction to Gibbs Free Energy 0.291101 Eh
Sum of electronic and zero-point Energies -836.303331 Eh
Sum of electronic and thermal Energies -836.282394 Eh
Sum of electronic and thermal Enthalpies -836.281449 Eh
Sum of electronic and thermal Free Energies -836.358306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2780 -4.9318 3.0254 20.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4239 -94.8336 -128.3098 -45.8271 -5.4157 -5.0481

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