GENERAL INFO

Title: 000273882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClN3
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: -1167.56299935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3481 -0.7104 -1.2125 8.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4092 -110.9002 -118.3206 1.0166 1.3385 -1.4479

JOB |

Energies

Energy Value Units
SCF Done: -1167.56297161 Eh
Zero-point correction 0.296471 Eh
Thermal correction to Energy 0.314101 Eh
Thermal correction to Enthalpy 0.315045 Eh
Thermal correction to Gibbs Free Energy 0.248090 Eh
Sum of electronic and zero-point Energies -1167.266500 Eh
Sum of electronic and thermal Energies -1167.248871 Eh
Sum of electronic and thermal Enthalpies -1167.247926 Eh
Sum of electronic and thermal Free Energies -1167.314882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3434 1.4027 -0.3251 8.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7696 -111.2566 -118.0473 -2.2583 0.9250 -0.1027

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