GENERAL INFO

Title: 000072614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 Cl 1 N 1 O 6
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: -1666.05584873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5955 2.7866 0.0760 3.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2127 -166.4412 -155.9700 1.4629 1.3951 -7.2629

JOB |

Energies

Energy Value Units
SCF Done: -1666.05588281 Eh
Zero-point correction 0.420609 Eh
Thermal correction to Energy 0.447043 Eh
Thermal correction to Enthalpy 0.447987 Eh
Thermal correction to Gibbs Free Energy 0.365803 Eh
Sum of electronic and zero-point Energies -1665.635274 Eh
Sum of electronic and thermal Energies -1665.608840 Eh
Sum of electronic and thermal Enthalpies -1665.607896 Eh
Sum of electronic and thermal Free Energies -1665.690079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3945 -3.5355 0.2433 3.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4853 -163.7140 -157.2322 -0.2626 -4.5188 6.8624

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