GENERAL INFO

Title: 000290924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13BrN2
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: -511.015595940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0527 -1.3103 0.8928 4.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6935 -79.9922 -90.1926 -2.6914 -2.2404 -3.3419

JOB |

Energies

Energy Value Units
SCF Done: -511.015623461 Eh
Zero-point correction 0.208251 Eh
Thermal correction to Energy 0.222045 Eh
Thermal correction to Enthalpy 0.222989 Eh
Thermal correction to Gibbs Free Energy 0.166391 Eh
Sum of electronic and zero-point Energies -510.807373 Eh
Sum of electronic and thermal Energies -510.793579 Eh
Sum of electronic and thermal Enthalpies -510.792634 Eh
Sum of electronic and thermal Free Energies -510.849232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1139 1.2374 0.6959 4.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9538 -78.5213 -90.9110 -0.0150 3.8418 0.6950

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