GENERAL INFO

Title: 000157165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 N 1 O 3
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: -1284.81094690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8064 4.0705 0.9481 5.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0543 -136.0241 -112.6228 -7.5687 8.2847 -7.6266

JOB |

Energies

Energy Value Units
SCF Done: -1284.81095026 Eh
Zero-point correction 0.316368 Eh
Thermal correction to Energy 0.337704 Eh
Thermal correction to Enthalpy 0.338648 Eh
Thermal correction to Gibbs Free Energy 0.264340 Eh
Sum of electronic and zero-point Energies -1284.494583 Eh
Sum of electronic and thermal Energies -1284.473246 Eh
Sum of electronic and thermal Enthalpies -1284.472302 Eh
Sum of electronic and thermal Free Energies -1284.546610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5176 -3.3620 0.4956 5.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5196 -137.4664 -111.9524 -1.7872 -9.0480 5.3377

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