GENERAL INFO

Title: 000035210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 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: -1279.35460065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2017 2.0810 2.0938 2.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3527 -118.8191 -136.4643 -0.9626 -1.2287 -8.6769

JOB |

Energies

Energy Value Units
SCF Done: -1279.35462387 Eh
Zero-point correction 0.267878 Eh
Thermal correction to Energy 0.285713 Eh
Thermal correction to Enthalpy 0.286657 Eh
Thermal correction to Gibbs Free Energy 0.219213 Eh
Sum of electronic and zero-point Energies -1279.086745 Eh
Sum of electronic and thermal Energies -1279.068911 Eh
Sum of electronic and thermal Enthalpies -1279.067967 Eh
Sum of electronic and thermal Free Energies -1279.135411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2926 -2.2620 1.8840 2.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4491 -119.1333 -134.4584 -1.5692 1.1775 9.4947

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