GENERAL INFO

Title: 000092033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 6 O 8
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: -2124.64290717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0906 1.7706 -2.1102 8.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.1817 -196.8685 -197.4615 -40.0628 9.0505 -13.6723

JOB |

Energies

Energy Value Units
SCF Done: -2124.64290040 Eh
Zero-point correction 0.401353 Eh
Thermal correction to Energy 0.435296 Eh
Thermal correction to Enthalpy 0.436240 Eh
Thermal correction to Gibbs Free Energy 0.330840 Eh
Sum of electronic and zero-point Energies -2124.241547 Eh
Sum of electronic and thermal Energies -2124.207605 Eh
Sum of electronic and thermal Enthalpies -2124.206661 Eh
Sum of electronic and thermal Free Energies -2124.312060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0190 -2.0183 2.1615 8.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.9892 -194.3514 -196.6053 37.0734 -9.5374 -14.2698

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