GENERAL INFO

Title: 000228939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H24Cl2N4O
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: -2255.67375517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9123 0.8768 -4.3220 4.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3299 -203.0533 -222.8938 4.5064 3.5881 -5.2113

JOB |

Energies

Energy Value Units
SCF Done: -2255.67378148 Eh
Zero-point correction 0.449231 Eh
Thermal correction to Energy 0.479976 Eh
Thermal correction to Enthalpy 0.480920 Eh
Thermal correction to Gibbs Free Energy 0.380944 Eh
Sum of electronic and zero-point Energies -2255.224550 Eh
Sum of electronic and thermal Energies -2255.193806 Eh
Sum of electronic and thermal Enthalpies -2255.192861 Eh
Sum of electronic and thermal Free Energies -2255.292837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0898 -3.4869 2.5635 4.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6462 -206.3418 -219.2875 1.9077 -8.4548 9.1258

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