GENERAL INFO

Title: 000103323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Cl 1 N 5 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: -1846.22001303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7864 0.2933 1.0520 15.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2810 -174.2619 -188.4067 21.9039 -9.9907 1.4408

JOB |

Energies

Energy Value Units
SCF Done: -1846.22001361 Eh
Zero-point correction 0.404802 Eh
Thermal correction to Energy 0.434560 Eh
Thermal correction to Enthalpy 0.435504 Eh
Thermal correction to Gibbs Free Energy 0.338870 Eh
Sum of electronic and zero-point Energies -1845.815212 Eh
Sum of electronic and thermal Energies -1845.785454 Eh
Sum of electronic and thermal Enthalpies -1845.784509 Eh
Sum of electronic and thermal Free Energies -1845.881143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7700 0.6558 1.1285 15.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.2393 -176.1248 -188.0427 26.4812 -7.7362 2.6032

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