GENERAL INFO

Title: 000178449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Br 2 N 4 O 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: -785.632127347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4394 0.3119 3.5444 4.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2758 -125.8457 -131.8667 -5.3651 2.0521 13.7234

JOB |

Energies

Energy Value Units
SCF Done: -785.632131057 Eh
Zero-point correction 0.246582 Eh
Thermal correction to Energy 0.265802 Eh
Thermal correction to Enthalpy 0.266746 Eh
Thermal correction to Gibbs Free Energy 0.196057 Eh
Sum of electronic and zero-point Energies -785.385549 Eh
Sum of electronic and thermal Energies -785.366329 Eh
Sum of electronic and thermal Enthalpies -785.365385 Eh
Sum of electronic and thermal Free Energies -785.436074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7490 -3.0868 2.7218 4.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1185 -115.9132 -138.2964 1.9994 -4.0888 -5.9043

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