GENERAL INFO

Title: 000158621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 2 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: -1491.12420436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7816 4.5245 2.5401 5.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9454 -157.2175 -145.3269 -36.6736 -18.8079 0.4080

JOB |

Energies

Energy Value Units
SCF Done: -1491.12415749 Eh
Zero-point correction 0.337378 Eh
Thermal correction to Energy 0.359940 Eh
Thermal correction to Enthalpy 0.360884 Eh
Thermal correction to Gibbs Free Energy 0.280246 Eh
Sum of electronic and zero-point Energies -1490.786779 Eh
Sum of electronic and thermal Energies -1490.764217 Eh
Sum of electronic and thermal Enthalpies -1490.763273 Eh
Sum of electronic and thermal Free Energies -1490.843911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4101 5.2987 -0.8797 5.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0855 -152.0474 -146.8808 42.0157 -6.0454 -3.7902

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