GENERAL INFO

Title: 000181845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Br 1 N 3 O 2
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: -948.540610980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5489 4.2578 1.8118 4.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1188 -139.1185 -147.7325 -14.0215 -1.7713 8.9200

JOB |

Energies

Energy Value Units
SCF Done: -948.540587025 Eh
Zero-point correction 0.335964 Eh
Thermal correction to Energy 0.358093 Eh
Thermal correction to Enthalpy 0.359038 Eh
Thermal correction to Gibbs Free Energy 0.280317 Eh
Sum of electronic and zero-point Energies -948.204623 Eh
Sum of electronic and thermal Energies -948.182494 Eh
Sum of electronic and thermal Enthalpies -948.181549 Eh
Sum of electronic and thermal Free Energies -948.260270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9617 -4.1328 -1.6979 4.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0149 -141.1757 -147.6670 19.7948 4.8360 8.3506

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