GENERAL INFO

Title: 000128386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 Cl 1 N 4 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: -1678.01120605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3196 0.3034 -1.1780 1.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4421 -167.3063 -165.9918 -4.2974 30.1517 -0.1105

JOB |

Energies

Energy Value Units
SCF Done: -1678.01116205 Eh
Zero-point correction 0.398022 Eh
Thermal correction to Energy 0.423218 Eh
Thermal correction to Enthalpy 0.424162 Eh
Thermal correction to Gibbs Free Energy 0.338464 Eh
Sum of electronic and zero-point Energies -1677.613140 Eh
Sum of electronic and thermal Energies -1677.587944 Eh
Sum of electronic and thermal Enthalpies -1677.587000 Eh
Sum of electronic and thermal Free Energies -1677.672698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2601 1.2352 0.3312 1.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.5592 -164.0695 -166.0262 26.6657 7.7094 2.6337

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