GENERAL INFO

Title: 000111685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 1 N 8 O 4
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: -2010.80830904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9562 4.3087 0.3934 7.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2401 -203.9234 -198.0987 -24.3765 18.3055 4.3366

JOB |

Energies

Energy Value Units
SCF Done: -2010.80822509 Eh
Zero-point correction 0.427770 Eh
Thermal correction to Energy 0.462047 Eh
Thermal correction to Enthalpy 0.462991 Eh
Thermal correction to Gibbs Free Energy 0.358942 Eh
Sum of electronic and zero-point Energies -2010.380455 Eh
Sum of electronic and thermal Energies -2010.346179 Eh
Sum of electronic and thermal Enthalpies -2010.345234 Eh
Sum of electronic and thermal Free Energies -2010.449283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2786 3.5686 1.4311 7.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1961 -210.5123 -199.5772 -29.8031 17.4243 6.4035

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