GENERAL INFO

Title: 000238987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20ClNO4
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: -1436.12598326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1575 1.1163 0.8257 4.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0094 -125.6768 -141.0786 -2.3553 4.5127 -0.3476

JOB |

Energies

Energy Value Units
SCF Done: -1436.12581059 Eh
Zero-point correction 0.336324 Eh
Thermal correction to Energy 0.357191 Eh
Thermal correction to Enthalpy 0.358135 Eh
Thermal correction to Gibbs Free Energy 0.284000 Eh
Sum of electronic and zero-point Energies -1435.789487 Eh
Sum of electronic and thermal Energies -1435.768620 Eh
Sum of electronic and thermal Enthalpies -1435.767676 Eh
Sum of electronic and thermal Free Energies -1435.841811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1848 1.2815 -0.2443 4.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9004 -127.5734 -138.7707 0.7198 4.9851 4.8329

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