GENERAL INFO

Title: 000213799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17ClN2
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: -1112.25565437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8687 -1.1478 -1.0349 4.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1240 -105.9878 -107.4642 9.5518 -5.9699 -1.8155

JOB |

Energies

Energy Value Units
SCF Done: -1112.25564707 Eh
Zero-point correction 0.277066 Eh
Thermal correction to Energy 0.294291 Eh
Thermal correction to Enthalpy 0.295235 Eh
Thermal correction to Gibbs Free Energy 0.229729 Eh
Sum of electronic and zero-point Energies -1111.978581 Eh
Sum of electronic and thermal Energies -1111.961356 Eh
Sum of electronic and thermal Enthalpies -1111.960412 Eh
Sum of electronic and thermal Free Energies -1112.025918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7984 1.1669 1.2513 4.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6099 -103.8683 -108.3533 -10.5865 3.1748 -1.9468

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