GENERAL INFO

Title: 000259024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20ClN3O
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: -1510.31474642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2877 -4.6027 0.2180 4.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7248 -157.2468 -163.4721 0.4004 -5.3154 0.9595

JOB |

Energies

Energy Value Units
SCF Done: -1510.31469804 Eh
Zero-point correction 0.365850 Eh
Thermal correction to Energy 0.387962 Eh
Thermal correction to Enthalpy 0.388906 Eh
Thermal correction to Gibbs Free Energy 0.311527 Eh
Sum of electronic and zero-point Energies -1509.948848 Eh
Sum of electronic and thermal Energies -1509.926736 Eh
Sum of electronic and thermal Enthalpies -1509.925792 Eh
Sum of electronic and thermal Free Energies -1510.003171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1306 4.6491 -0.0411 4.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6060 -156.1027 -163.3190 0.4267 5.5066 0.6386

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