GENERAL INFO

Title: 000284684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18Br2N2
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: -679.612433596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7249 -2.3387 0.0962 7.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7008 -135.8177 -124.7463 2.1705 -5.5038 1.6814

JOB |

Energies

Energy Value Units
SCF Done: -679.612471268 Eh
Zero-point correction 0.292736 Eh
Thermal correction to Energy 0.310656 Eh
Thermal correction to Enthalpy 0.311600 Eh
Thermal correction to Gibbs Free Energy 0.243136 Eh
Sum of electronic and zero-point Energies -679.319736 Eh
Sum of electronic and thermal Energies -679.301816 Eh
Sum of electronic and thermal Enthalpies -679.300871 Eh
Sum of electronic and thermal Free Energies -679.369335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3597 -3.0933 0.8262 7.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7976 -127.9120 -126.8413 -11.2846 -1.0015 5.2791

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