GENERAL INFO

Title: 000058666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 1 N 5 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: -1542.59419632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5808 6.5352 4.2304 7.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6333 -164.1838 -156.4785 -7.6503 11.4018 4.6057

JOB |

Energies

Energy Value Units
SCF Done: -1542.59417160 Eh
Zero-point correction 0.352167 Eh
Thermal correction to Energy 0.376235 Eh
Thermal correction to Enthalpy 0.377179 Eh
Thermal correction to Gibbs Free Energy 0.295736 Eh
Sum of electronic and zero-point Energies -1542.242004 Eh
Sum of electronic and thermal Energies -1542.217936 Eh
Sum of electronic and thermal Enthalpies -1542.216992 Eh
Sum of electronic and thermal Free Energies -1542.298435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2756 -6.5173 4.1038 7.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2099 -162.9053 -157.2049 -8.5823 -11.9503 -1.0756

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