GENERAL INFO

Title: 000290193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H21ClN4O
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: -1793.91602509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1853 6.2229 -2.8259 6.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3200 -175.7208 -192.6267 4.6576 -9.1564 -12.4213

JOB |

Energies

Energy Value Units
SCF Done: -1793.91603037 Eh
Zero-point correction 0.413672 Eh
Thermal correction to Energy 0.441158 Eh
Thermal correction to Enthalpy 0.442103 Eh
Thermal correction to Gibbs Free Energy 0.351598 Eh
Sum of electronic and zero-point Energies -1793.502359 Eh
Sum of electronic and thermal Energies -1793.474872 Eh
Sum of electronic and thermal Enthalpies -1793.473928 Eh
Sum of electronic and thermal Free Energies -1793.564432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4994 6.8188 -0.0237 6.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6750 -168.6879 -196.0066 3.8200 -3.8846 -5.0696

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