GENERAL INFO

Title: 000054403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 N 2 O 3
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: -1569.62227993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7247 0.3582 4.7141 4.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8902 -157.7316 -163.3296 -1.7516 -1.1827 12.9039

JOB |

Energies

Energy Value Units
SCF Done: -1569.62230172 Eh
Zero-point correction 0.390937 Eh
Thermal correction to Energy 0.417033 Eh
Thermal correction to Enthalpy 0.417977 Eh
Thermal correction to Gibbs Free Energy 0.330637 Eh
Sum of electronic and zero-point Energies -1569.231364 Eh
Sum of electronic and thermal Energies -1569.205269 Eh
Sum of electronic and thermal Enthalpies -1569.204325 Eh
Sum of electronic and thermal Free Energies -1569.291665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4756 -0.7121 4.7058 4.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9292 -164.1033 -155.6950 2.8014 -3.5681 12.0525

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