GENERAL INFO

Title: 000182582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Br 1 N 1
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: -725.740934865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8471 -0.9957 -0.6437 3.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8873 -122.9069 -115.3741 -0.0827 5.3955 -1.3029

JOB |

Energies

Energy Value Units
SCF Done: -725.740976140 Eh
Zero-point correction 0.301939 Eh
Thermal correction to Energy 0.319477 Eh
Thermal correction to Enthalpy 0.320421 Eh
Thermal correction to Gibbs Free Energy 0.254524 Eh
Sum of electronic and zero-point Energies -725.439038 Eh
Sum of electronic and thermal Energies -725.421499 Eh
Sum of electronic and thermal Enthalpies -725.420555 Eh
Sum of electronic and thermal Free Energies -725.486453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0430 0.1504 0.4772 3.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7976 -123.5121 -115.1948 1.4718 4.1816 -2.3138

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