GENERAL INFO

Title: 000166256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 N 6 O 4
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: -1783.73793873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0523 0.4607 -1.2515 10.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0469 -182.3187 -173.8893 -12.7490 -2.0589 5.2536

JOB |

Energies

Energy Value Units
SCF Done: -1783.73794272 Eh
Zero-point correction 0.334504 Eh
Thermal correction to Energy 0.361788 Eh
Thermal correction to Enthalpy 0.362732 Eh
Thermal correction to Gibbs Free Energy 0.274485 Eh
Sum of electronic and zero-point Energies -1783.403439 Eh
Sum of electronic and thermal Energies -1783.376155 Eh
Sum of electronic and thermal Enthalpies -1783.375210 Eh
Sum of electronic and thermal Free Energies -1783.463458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0957 -0.5966 0.7171 10.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8351 -183.4203 -172.2753 8.8006 6.3836 -1.8868

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