GENERAL INFO

Title: 000108253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 Cl 1 N 2 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: -1759.47290281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8771 -1.8797 -3.5420 4.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3741 -161.0371 -180.9188 -25.5958 -7.7666 -11.7241

JOB |

Energies

Energy Value Units
SCF Done: -1759.47290404 Eh
Zero-point correction 0.441726 Eh
Thermal correction to Energy 0.471554 Eh
Thermal correction to Enthalpy 0.472499 Eh
Thermal correction to Gibbs Free Energy 0.376403 Eh
Sum of electronic and zero-point Energies -1759.031178 Eh
Sum of electronic and thermal Energies -1759.001350 Eh
Sum of electronic and thermal Enthalpies -1759.000406 Eh
Sum of electronic and thermal Free Energies -1759.096501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0352 1.9493 -3.4609 4.1047

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0894 -160.9698 -179.5973 -26.0754 8.3101 10.5156

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