GENERAL INFO

Title: 000104609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 N 3 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: -1319.07726123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8224 0.9866 -0.3078 2.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2400 -123.5178 -117.5452 -23.9438 4.0627 -6.6794

JOB |

Energies

Energy Value Units
SCF Done: -1319.07729102 Eh
Zero-point correction 0.328091 Eh
Thermal correction to Energy 0.348408 Eh
Thermal correction to Enthalpy 0.349352 Eh
Thermal correction to Gibbs Free Energy 0.277158 Eh
Sum of electronic and zero-point Energies -1318.749200 Eh
Sum of electronic and thermal Energies -1318.728883 Eh
Sum of electronic and thermal Enthalpies -1318.727939 Eh
Sum of electronic and thermal Free Energies -1318.800133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8555 -0.8981 -0.3774 2.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1542 -122.2299 -116.9887 -22.1693 -5.4777 6.3013

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