GENERAL INFO

Title: 000113254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 Cl 1 N 6 O 5
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: -2014.73293082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5055 -0.3855 1.0290 10.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.8400 -191.5624 -208.9818 -34.6629 -1.7859 -17.4583

JOB |

Energies

Energy Value Units
SCF Done: -2014.73292308 Eh
Zero-point correction 0.430631 Eh
Thermal correction to Energy 0.463162 Eh
Thermal correction to Enthalpy 0.464106 Eh
Thermal correction to Gibbs Free Energy 0.361044 Eh
Sum of electronic and zero-point Energies -2014.302292 Eh
Sum of electronic and thermal Energies -2014.269761 Eh
Sum of electronic and thermal Enthalpies -2014.268817 Eh
Sum of electronic and thermal Free Energies -2014.371879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3826 1.8142 -0.7133 10.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.1187 -180.7273 -213.1890 21.0938 6.7609 -12.6731

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