GENERAL INFO

Title: 000289864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28ClN5
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: -1511.24070557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6953 1.9756 -3.8122 5.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5550 -179.1358 -156.7127 -13.0037 -5.0884 4.9075

JOB |

Energies

Energy Value Units
SCF Done: -1511.24065381 Eh
Zero-point correction 0.448766 Eh
Thermal correction to Energy 0.476835 Eh
Thermal correction to Enthalpy 0.477779 Eh
Thermal correction to Gibbs Free Energy 0.386844 Eh
Sum of electronic and zero-point Energies -1510.791888 Eh
Sum of electronic and thermal Energies -1510.763819 Eh
Sum of electronic and thermal Enthalpies -1510.762875 Eh
Sum of electronic and thermal Free Energies -1510.853809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0480 2.9149 4.1480 5.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1278 -147.4015 -159.5583 1.5625 6.9570 -6.9292

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