GENERAL INFO

Title: 000161991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 Cl 1 N 4
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: -1568.92918109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6796 -3.8488 3.5201 5.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0892 -159.2954 -166.5544 -16.5064 -6.2948 -6.2790

JOB |

Energies

Energy Value Units
SCF Done: -1568.92924591 Eh
Zero-point correction 0.431963 Eh
Thermal correction to Energy 0.457514 Eh
Thermal correction to Enthalpy 0.458458 Eh
Thermal correction to Gibbs Free Energy 0.372329 Eh
Sum of electronic and zero-point Energies -1568.497283 Eh
Sum of electronic and thermal Energies -1568.471732 Eh
Sum of electronic and thermal Enthalpies -1568.470788 Eh
Sum of electronic and thermal Free Energies -1568.556917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6934 -4.3036 2.9428 5.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3705 -158.5427 -167.4152 -17.1751 -6.1709 -3.6834

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