GENERAL INFO

Title: 000271951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18ClN3O
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: -1471.02617990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9496 1.3856 -2.6203 4.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8395 -149.4337 -162.3393 5.1455 17.2134 -0.9207

JOB |

Energies

Energy Value Units
SCF Done: -1471.02618614 Eh
Zero-point correction 0.333174 Eh
Thermal correction to Energy 0.355935 Eh
Thermal correction to Enthalpy 0.356879 Eh
Thermal correction to Gibbs Free Energy 0.278581 Eh
Sum of electronic and zero-point Energies -1470.693012 Eh
Sum of electronic and thermal Energies -1470.670252 Eh
Sum of electronic and thermal Enthalpies -1470.669307 Eh
Sum of electronic and thermal Free Energies -1470.747605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0344 2.8091 -0.4731 4.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3809 -157.1224 -155.3234 -15.1408 11.8601 6.5137

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