GENERAL INFO

Title: 000297442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17BrN2O
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: -740.837752225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4502 5.0653 -1.1131 5.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1247 -105.6026 -121.5655 -7.8049 9.7956 -2.7172

JOB |

Energies

Energy Value Units
SCF Done: -740.837739896 Eh
Zero-point correction 0.284178 Eh
Thermal correction to Energy 0.301869 Eh
Thermal correction to Enthalpy 0.302814 Eh
Thermal correction to Gibbs Free Energy 0.234849 Eh
Sum of electronic and zero-point Energies -740.553562 Eh
Sum of electronic and thermal Energies -740.535871 Eh
Sum of electronic and thermal Enthalpies -740.534926 Eh
Sum of electronic and thermal Free Energies -740.602891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7323 -5.0322 -0.3269 5.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3754 -103.8355 -120.0189 3.1788 -7.6319 -2.0979

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