GENERAL INFO

Title: 000122366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Cl 2 N 3 O 7
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: -2269.41092699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1500 8.4179 -5.4699 10.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3263 -191.5985 -178.2513 -13.9766 3.1173 -4.5032

JOB |

Energies

Energy Value Units
SCF Done: -2269.41083088 Eh
Zero-point correction 0.375453 Eh
Thermal correction to Energy 0.403082 Eh
Thermal correction to Enthalpy 0.404027 Eh
Thermal correction to Gibbs Free Energy 0.311669 Eh
Sum of electronic and zero-point Energies -2269.035378 Eh
Sum of electronic and thermal Energies -2269.007748 Eh
Sum of electronic and thermal Enthalpies -2269.006804 Eh
Sum of electronic and thermal Free Energies -2269.099162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3740 -5.3934 -8.4610 10.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0875 -191.4232 -178.8691 -13.0749 -9.3065 -1.0012

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