GENERAL INFO

Title: 000043709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 1 N 1 O 4
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: -1550.26693661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9296 -1.6518 -2.3096 2.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8934 -135.4094 -157.2709 11.3002 10.0220 0.5878

JOB |

Energies

Energy Value Units
SCF Done: -1550.26691375 Eh
Zero-point correction 0.351313 Eh
Thermal correction to Energy 0.376120 Eh
Thermal correction to Enthalpy 0.377064 Eh
Thermal correction to Gibbs Free Energy 0.291169 Eh
Sum of electronic and zero-point Energies -1549.915601 Eh
Sum of electronic and thermal Energies -1549.890794 Eh
Sum of electronic and thermal Enthalpies -1549.889849 Eh
Sum of electronic and thermal Free Energies -1549.975745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9291 1.7216 -2.2582 2.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4841 -134.8290 -157.5105 10.7630 -9.2214 -0.0697

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