GENERAL INFO

Title: 000290828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22ClN5O2
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: -1696.04600254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3921 2.9227 -2.0192 4.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8231 -153.1881 -180.6388 -2.3985 -11.7506 0.8355

JOB |

Energies

Energy Value Units
SCF Done: -1696.04598921 Eh
Zero-point correction 0.397559 Eh
Thermal correction to Energy 0.426048 Eh
Thermal correction to Enthalpy 0.426993 Eh
Thermal correction to Gibbs Free Energy 0.335250 Eh
Sum of electronic and zero-point Energies -1695.648430 Eh
Sum of electronic and thermal Energies -1695.619941 Eh
Sum of electronic and thermal Enthalpies -1695.618997 Eh
Sum of electronic and thermal Free Energies -1695.710739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3706 2.8945 2.0943 4.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0034 -152.2994 -180.9652 3.2318 -11.6567 -0.1172

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