GENERAL INFO

Title: 000209501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 Cl 1 N 6 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: -1828.83816244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4573 -1.5937 0.7974 2.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8437 -183.8661 -180.9214 16.8231 0.8746 0.2472

JOB |

Energies

Energy Value Units
SCF Done: -1828.83818789 Eh
Zero-point correction 0.465785 Eh
Thermal correction to Energy 0.495608 Eh
Thermal correction to Enthalpy 0.496553 Eh
Thermal correction to Gibbs Free Energy 0.401209 Eh
Sum of electronic and zero-point Energies -1828.372403 Eh
Sum of electronic and thermal Energies -1828.342579 Eh
Sum of electronic and thermal Enthalpies -1828.341635 Eh
Sum of electronic and thermal Free Energies -1828.436979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4812 -1.6216 0.6912 2.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8627 -183.9093 -180.9096 16.9769 1.9406 0.0465

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