GENERAL INFO

Title: 000264767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21Cl2N5O
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: -2080.25897099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4982 -2.8607 6.9069 7.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8535 -195.2670 -183.1381 8.6464 -22.9518 5.7128

JOB |

Energies

Energy Value Units
SCF Done: -2080.25895584 Eh
Zero-point correction 0.386321 Eh
Thermal correction to Energy 0.413887 Eh
Thermal correction to Enthalpy 0.414831 Eh
Thermal correction to Gibbs Free Energy 0.322657 Eh
Sum of electronic and zero-point Energies -2079.872635 Eh
Sum of electronic and thermal Energies -2079.845069 Eh
Sum of electronic and thermal Enthalpies -2079.844125 Eh
Sum of electronic and thermal Free Energies -2079.936299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4653 7.3208 1.5673 7.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0014 -190.8375 -186.5080 30.3188 6.6096 6.6381

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