GENERAL INFO

Title: 000235065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20ClNO4
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: -1398.04691675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0281 -3.3987 2.7111 5.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6766 -131.5105 -135.7835 5.4033 -4.5625 1.3283

JOB |

Energies

Energy Value Units
SCF Done: -1398.04691591 Eh
Zero-point correction 0.327086 Eh
Thermal correction to Energy 0.348816 Eh
Thermal correction to Enthalpy 0.349760 Eh
Thermal correction to Gibbs Free Energy 0.274446 Eh
Sum of electronic and zero-point Energies -1397.719830 Eh
Sum of electronic and thermal Energies -1397.698100 Eh
Sum of electronic and thermal Enthalpies -1397.697155 Eh
Sum of electronic and thermal Free Energies -1397.772470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5855 -3.9559 -3.1478 5.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1528 -130.9007 -136.8382 -4.3638 -3.6699 -1.3302

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