GENERAL INFO

Title: 000248411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24Cl2N4O
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: -2027.34694133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9103 -3.1977 -1.6520 4.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5958 -167.2809 -195.7653 12.6671 10.9025 6.1601

JOB |

Energies

Energy Value Units
SCF Done: -2027.34692835 Eh
Zero-point correction 0.416749 Eh
Thermal correction to Energy 0.443827 Eh
Thermal correction to Enthalpy 0.444771 Eh
Thermal correction to Gibbs Free Energy 0.353995 Eh
Sum of electronic and zero-point Energies -2026.930179 Eh
Sum of electronic and thermal Energies -2026.903101 Eh
Sum of electronic and thermal Enthalpies -2026.902157 Eh
Sum of electronic and thermal Free Energies -2026.992933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2239 1.2174 3.1899 4.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9699 -191.9918 -165.0851 -1.9642 -14.1162 5.9880

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