GENERAL INFO

Title: 000157233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 N 1 O 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: -1209.66459477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9051 -6.1478 1.2818 7.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1598 -124.8877 -107.1760 -7.5751 3.3027 4.4823

JOB |

Energies

Energy Value Units
SCF Done: -1209.66451967 Eh
Zero-point correction 0.311570 Eh
Thermal correction to Energy 0.332245 Eh
Thermal correction to Enthalpy 0.333189 Eh
Thermal correction to Gibbs Free Energy 0.260349 Eh
Sum of electronic and zero-point Energies -1209.352949 Eh
Sum of electronic and thermal Energies -1209.332275 Eh
Sum of electronic and thermal Enthalpies -1209.331331 Eh
Sum of electronic and thermal Free Energies -1209.404170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3852 5.9197 0.6490 7.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7566 -122.4864 -106.3529 -6.2662 -2.0090 -2.2817

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