GENERAL INFO

Title: 000033288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 Cl 1 N 2 O 1
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: -1190.98210784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9136 -1.1867 -2.5576 5.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5827 -102.3669 -120.1365 4.9217 1.3174 -0.4360

JOB |

Energies

Energy Value Units
SCF Done: -1190.98203444 Eh
Zero-point correction 0.348252 Eh
Thermal correction to Energy 0.368819 Eh
Thermal correction to Enthalpy 0.369763 Eh
Thermal correction to Gibbs Free Energy 0.297134 Eh
Sum of electronic and zero-point Energies -1190.633783 Eh
Sum of electronic and thermal Energies -1190.613216 Eh
Sum of electronic and thermal Enthalpies -1190.612271 Eh
Sum of electronic and thermal Free Energies -1190.684901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4557 0.7929 -1.2991 5.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8385 -101.6386 -118.8820 1.9902 0.5589 2.2582

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