GENERAL INFO

Title: 000103435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Br 1 N 3
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: -835.062976214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7577 -1.2956 -5.7569 5.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3850 -116.9361 -143.5768 0.9910 6.6963 -1.4175

JOB |

Energies

Energy Value Units
SCF Done: -835.062976465 Eh
Zero-point correction 0.308529 Eh
Thermal correction to Energy 0.329402 Eh
Thermal correction to Enthalpy 0.330347 Eh
Thermal correction to Gibbs Free Energy 0.255734 Eh
Sum of electronic and zero-point Energies -834.754448 Eh
Sum of electronic and thermal Energies -834.733574 Eh
Sum of electronic and thermal Enthalpies -834.732630 Eh
Sum of electronic and thermal Free Energies -834.807243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4652 1.2133 -5.8058 5.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2459 -116.5444 -144.3134 2.5782 -11.6008 0.3224

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