GENERAL INFO

Title: 000027394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 3 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: -1432.01674615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7311 1.4808 -1.6205 3.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6832 -139.3783 -143.2623 14.2408 -29.7449 12.0126

JOB |

Energies

Energy Value Units
SCF Done: -1432.01674360 Eh
Zero-point correction 0.321145 Eh
Thermal correction to Energy 0.343352 Eh
Thermal correction to Enthalpy 0.344296 Eh
Thermal correction to Gibbs Free Energy 0.260799 Eh
Sum of electronic and zero-point Energies -1431.695599 Eh
Sum of electronic and thermal Energies -1431.673392 Eh
Sum of electronic and thermal Enthalpies -1431.672448 Eh
Sum of electronic and thermal Free Energies -1431.755945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8002 -1.0573 1.8218 3.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0456 -134.7247 -146.3305 -8.5916 31.4580 9.1812

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