GENERAL INFO

Title: 000260461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20ClNO4
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: -1474.10711107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8382 1.2390 -3.1330 4.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0113 -128.2332 -153.6642 13.9542 -12.2457 1.5462

JOB |

Energies

Energy Value Units
SCF Done: -1474.10703025 Eh
Zero-point correction 0.339931 Eh
Thermal correction to Energy 0.362728 Eh
Thermal correction to Enthalpy 0.363672 Eh
Thermal correction to Gibbs Free Energy 0.283185 Eh
Sum of electronic and zero-point Energies -1473.767100 Eh
Sum of electronic and thermal Energies -1473.744303 Eh
Sum of electronic and thermal Enthalpies -1473.743359 Eh
Sum of electronic and thermal Free Energies -1473.823845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5870 1.4354 3.2644 4.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8563 -124.9733 -154.4382 -13.6785 -7.1000 -6.9608

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