GENERAL INFO

Title: 000025598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 4 O 2
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: -1448.03830137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8701 -3.9072 -0.8408 4.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1392 -146.5757 -145.9568 -1.2198 12.3162 7.4952

JOB |

Energies

Energy Value Units
SCF Done: -1448.03829554 Eh
Zero-point correction 0.309258 Eh
Thermal correction to Energy 0.331378 Eh
Thermal correction to Enthalpy 0.332322 Eh
Thermal correction to Gibbs Free Energy 0.249638 Eh
Sum of electronic and zero-point Energies -1447.729037 Eh
Sum of electronic and thermal Energies -1447.706918 Eh
Sum of electronic and thermal Enthalpies -1447.705974 Eh
Sum of electronic and thermal Free Energies -1447.788658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6450 -4.0937 -0.0929 4.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5003 -143.0240 -148.7066 -0.8764 11.9104 7.8628

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