GENERAL INFO

Title: 000002819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 4 O 1
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: -1450.09767194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8107 -2.3102 -3.0648 6.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0539 -141.1545 -151.5041 9.4734 14.4610 6.9068

JOB |

Energies

Energy Value Units
SCF Done: -1450.09767451 Eh
Zero-point correction 0.340234 Eh
Thermal correction to Energy 0.360816 Eh
Thermal correction to Enthalpy 0.361761 Eh
Thermal correction to Gibbs Free Energy 0.290728 Eh
Sum of electronic and zero-point Energies -1449.757440 Eh
Sum of electronic and thermal Energies -1449.736858 Eh
Sum of electronic and thermal Enthalpies -1449.735914 Eh
Sum of electronic and thermal Free Energies -1449.806947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6129 -2.6392 3.1034 6.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2310 -142.9406 -150.5680 -3.2226 15.5479 -9.6334

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