GENERAL INFO

Title: 000261102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21ClN4O
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: -1679.75817313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6726 -3.6144 0.2322 10.3285

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2000 -185.7291 -177.3910 16.3769 -8.6429 8.7769

JOB |

Energies

Energy Value Units
SCF Done: -1679.75820106 Eh
Zero-point correction 0.393321 Eh
Thermal correction to Energy 0.420486 Eh
Thermal correction to Enthalpy 0.421431 Eh
Thermal correction to Gibbs Free Energy 0.331953 Eh
Sum of electronic and zero-point Energies -1679.364880 Eh
Sum of electronic and thermal Energies -1679.337715 Eh
Sum of electronic and thermal Enthalpies -1679.336770 Eh
Sum of electronic and thermal Free Energies -1679.426248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7813 3.2325 -0.7479 10.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0166 -187.0213 -173.9998 19.2623 5.9397 -5.4539

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