GENERAL INFO

Title: 000282502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15BrN2O2
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: -776.709297219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9591 2.5044 -0.8911 2.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5314 -112.4466 -116.8325 -8.0291 -5.9128 -3.9987

JOB |

Energies

Energy Value Units
SCF Done: -776.709275980 Eh
Zero-point correction 0.259385 Eh
Thermal correction to Energy 0.276707 Eh
Thermal correction to Enthalpy 0.277651 Eh
Thermal correction to Gibbs Free Energy 0.208842 Eh
Sum of electronic and zero-point Energies -776.449891 Eh
Sum of electronic and thermal Energies -776.432569 Eh
Sum of electronic and thermal Enthalpies -776.431625 Eh
Sum of electronic and thermal Free Energies -776.500434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8181 2.4946 1.0455 2.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2071 -112.7778 -115.6818 12.5314 -4.8266 3.4342

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