GENERAL INFO

Title: 000160752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1241.27494312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2356 3.6162 0.0507 4.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2626 -120.9216 -120.7408 7.0929 2.0404 4.8612

JOB |

Energies

Energy Value Units
SCF Done: -1241.27494929 Eh
Zero-point correction 0.262740 Eh
Thermal correction to Energy 0.280010 Eh
Thermal correction to Enthalpy 0.280954 Eh
Thermal correction to Gibbs Free Energy 0.216804 Eh
Sum of electronic and zero-point Energies -1241.012209 Eh
Sum of electronic and thermal Energies -1240.994940 Eh
Sum of electronic and thermal Enthalpies -1240.993996 Eh
Sum of electronic and thermal Free Energies -1241.058146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5881 -2.2798 -0.0823 4.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4365 -122.2349 -120.6756 1.1624 -4.0863 3.4464

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