GENERAL INFO

Title: 000207190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20BrN3O2
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: -986.581875658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3041 1.0718 0.4110 2.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9575 -141.9291 -145.4443 -13.6098 -4.6052 3.9205

JOB |

Energies

Energy Value Units
SCF Done: -986.581814301 Eh
Zero-point correction 0.343308 Eh
Thermal correction to Energy 0.364249 Eh
Thermal correction to Enthalpy 0.365193 Eh
Thermal correction to Gibbs Free Energy 0.290546 Eh
Sum of electronic and zero-point Energies -986.238507 Eh
Sum of electronic and thermal Energies -986.217566 Eh
Sum of electronic and thermal Enthalpies -986.216621 Eh
Sum of electronic and thermal Free Energies -986.291268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0840 1.4316 0.4865 2.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0603 -138.0233 -144.7937 -6.9728 -5.1296 5.2296

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