GENERAL INFO

Title: 000134389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 1 N 5
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: -1506.40501093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4106 2.6522 -5.0745 5.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1799 -154.7767 -166.4129 17.8347 -18.0954 12.5635

JOB |

Energies

Energy Value Units
SCF Done: -1506.40494339 Eh
Zero-point correction 0.361827 Eh
Thermal correction to Energy 0.384760 Eh
Thermal correction to Enthalpy 0.385704 Eh
Thermal correction to Gibbs Free Energy 0.308590 Eh
Sum of electronic and zero-point Energies -1506.043117 Eh
Sum of electronic and thermal Energies -1506.020184 Eh
Sum of electronic and thermal Enthalpies -1506.019239 Eh
Sum of electronic and thermal Free Energies -1506.096354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6197 3.5251 3.9353 5.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3909 -165.9803 -153.3581 -24.2274 -11.0725 -8.1609

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