GENERAL INFO

Title: 000020090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 1 N 4 O 1
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: -1566.74156381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3369 2.8993 -1.1424 3.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7331 -176.3588 -162.4624 -10.2942 -3.2968 7.6064

JOB |

Energies

Energy Value Units
SCF Done: -1566.74160605 Eh
Zero-point correction 0.403685 Eh
Thermal correction to Energy 0.427407 Eh
Thermal correction to Enthalpy 0.428351 Eh
Thermal correction to Gibbs Free Energy 0.348205 Eh
Sum of electronic and zero-point Energies -1566.337921 Eh
Sum of electronic and thermal Energies -1566.314199 Eh
Sum of electronic and thermal Enthalpies -1566.313255 Eh
Sum of electronic and thermal Free Energies -1566.393402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7004 2.0912 -2.5758 3.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6096 -160.0035 -173.3150 -13.3498 5.9950 8.5062

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