GENERAL INFO

Title: 000276496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClN2
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: -1225.24796589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7160 0.0860 -0.8661 1.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0682 -104.8911 -125.5891 -4.6602 -0.3031 4.2700

JOB |

Energies

Energy Value Units
SCF Done: -1225.24794098 Eh
Zero-point correction 0.275567 Eh
Thermal correction to Energy 0.292586 Eh
Thermal correction to Enthalpy 0.293530 Eh
Thermal correction to Gibbs Free Energy 0.227106 Eh
Sum of electronic and zero-point Energies -1224.972374 Eh
Sum of electronic and thermal Energies -1224.955355 Eh
Sum of electronic and thermal Enthalpies -1224.954411 Eh
Sum of electronic and thermal Free Energies -1225.020835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6797 0.1497 0.9270 1.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0277 -105.3661 -125.1140 4.9813 -0.2172 -4.9935

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