GENERAL INFO

Title: 000189374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 1 N 2
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: -1112.27617044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4686 3.0699 3.8962 5.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1112 -118.0815 -107.4268 7.5695 0.0849 -4.6737

JOB |

Energies

Energy Value Units
SCF Done: -1112.27612568 Eh
Zero-point correction 0.277539 Eh
Thermal correction to Energy 0.294211 Eh
Thermal correction to Enthalpy 0.295155 Eh
Thermal correction to Gibbs Free Energy 0.232353 Eh
Sum of electronic and zero-point Energies -1111.998587 Eh
Sum of electronic and thermal Energies -1111.981915 Eh
Sum of electronic and thermal Enthalpies -1111.980971 Eh
Sum of electronic and thermal Free Energies -1112.043773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7450 -4.3500 2.1904 5.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5887 -121.6434 -105.3595 7.3094 2.2038 -2.3205

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