GENERAL INFO

Title: 000245290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClNO4
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: -1358.79446634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7441 -1.6899 0.6645 3.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5881 -115.9878 -131.1449 7.0659 -10.7751 2.7063

JOB |

Energies

Energy Value Units
SCF Done: -1358.79448057 Eh
Zero-point correction 0.298496 Eh
Thermal correction to Energy 0.320561 Eh
Thermal correction to Enthalpy 0.321506 Eh
Thermal correction to Gibbs Free Energy 0.244230 Eh
Sum of electronic and zero-point Energies -1358.495984 Eh
Sum of electronic and thermal Energies -1358.473919 Eh
Sum of electronic and thermal Enthalpies -1358.472975 Eh
Sum of electronic and thermal Free Energies -1358.550250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0126 0.7331 1.1032 3.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6841 -114.3019 -132.2699 -5.8961 -11.0699 0.7617

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