GENERAL INFO

Title: 000231623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18BrN3O
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: -910.294936036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0155 7.0791 -0.2214 7.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3769 -136.5610 -143.4116 -24.0487 2.7601 -0.1396

JOB |

Energies

Energy Value Units
SCF Done: -910.294944022 Eh
Zero-point correction 0.316738 Eh
Thermal correction to Energy 0.337680 Eh
Thermal correction to Enthalpy 0.338624 Eh
Thermal correction to Gibbs Free Energy 0.264684 Eh
Sum of electronic and zero-point Energies -909.978206 Eh
Sum of electronic and thermal Energies -909.957264 Eh
Sum of electronic and thermal Enthalpies -909.956320 Eh
Sum of electronic and thermal Free Energies -910.030260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0313 -7.0647 -0.4704 7.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3023 -129.6792 -143.5794 -24.0664 -2.1315 -0.2973

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