GENERAL INFO

Title: 000258973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160632
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: -1167.51375858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2757 2.5749 2.9844 5.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0083 -109.8422 -120.0311 -10.0209 -11.9026 -11.3896

JOB |

Energies

Energy Value Units
SCF Done: -1167.51370139 Eh
Zero-point correction 0.294310 Eh
Thermal correction to Energy 0.312153 Eh
Thermal correction to Enthalpy 0.313098 Eh
Thermal correction to Gibbs Free Energy 0.247673 Eh
Sum of electronic and zero-point Energies -1167.219391 Eh
Sum of electronic and thermal Energies -1167.201548 Eh
Sum of electronic and thermal Enthalpies -1167.200604 Eh
Sum of electronic and thermal Free Energies -1167.266029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3593 1.1260 -3.7026 5.1247

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2349 -103.2991 -127.4341 5.0723 -16.1768 4.4076

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