GENERAL INFO

Title: 000245488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Br3N
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: -751.335500648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9205 -0.0595 -0.0613 1.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8120 -158.1465 -153.8053 3.0520 0.1086 4.8485

JOB |

Energies

Energy Value Units
SCF Done: -751.335521852 Eh
Zero-point correction 0.284005 Eh
Thermal correction to Energy 0.304256 Eh
Thermal correction to Enthalpy 0.305201 Eh
Thermal correction to Gibbs Free Energy 0.229271 Eh
Sum of electronic and zero-point Energies -751.051517 Eh
Sum of electronic and thermal Energies -751.031265 Eh
Sum of electronic and thermal Enthalpies -751.030321 Eh
Sum of electronic and thermal Free Energies -751.106251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9216 0.0053 0.0534 1.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7947 -158.1421 -153.6263 -2.0017 -0.2000 -4.7899

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