GENERAL INFO

Title: 000224947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22BrN5O2
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: -982.962125246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.5505 0.3947 3.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1609 -136.9068 -131.1242 -0.0473 -0.0604 15.5537

JOB |

Energies

Energy Value Units
SCF Done: -982.961872783 Eh
Zero-point correction 0.360849 Eh
Thermal correction to Energy 0.382303 Eh
Thermal correction to Enthalpy 0.383247 Eh
Thermal correction to Gibbs Free Energy 0.306151 Eh
Sum of electronic and zero-point Energies -982.601023 Eh
Sum of electronic and thermal Energies -982.579570 Eh
Sum of electronic and thermal Enthalpies -982.578626 Eh
Sum of electronic and thermal Free Energies -982.655722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 3.3832 -1.1431 3.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1613 -129.0232 -138.5120 -0.0314 -0.0281 16.0518

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