GENERAL INFO

Title: 000193973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 Cl 1 N 4 O 3
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: -1796.77179111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2820 10.6302 4.3909 11.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1165 -234.1045 -189.2783 -25.0787 2.0239 -4.7459

JOB |

Energies

Energy Value Units
SCF Done: -1796.77173646 Eh
Zero-point correction 0.488410 Eh
Thermal correction to Energy 0.518894 Eh
Thermal correction to Enthalpy 0.519838 Eh
Thermal correction to Gibbs Free Energy 0.423199 Eh
Sum of electronic and zero-point Energies -1796.283326 Eh
Sum of electronic and thermal Energies -1796.252843 Eh
Sum of electronic and thermal Enthalpies -1796.251898 Eh
Sum of electronic and thermal Free Energies -1796.348538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2012 5.5800 -1.5122 11.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0205 -200.4356 -185.4284 -32.3699 -1.4990 -12.9044

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