GENERAL INFO

Title: 000037913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25224
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: -1431.99009586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6424 -0.6693 0.5181 3.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9036 -144.0365 -132.6868 -13.4610 -9.4193 -16.1898

JOB |

Energies

Energy Value Units
SCF Done: -1431.99014384 Eh
Zero-point correction 0.318297 Eh
Thermal correction to Energy 0.340713 Eh
Thermal correction to Enthalpy 0.341657 Eh
Thermal correction to Gibbs Free Energy 0.263459 Eh
Sum of electronic and zero-point Energies -1431.671846 Eh
Sum of electronic and thermal Energies -1431.649431 Eh
Sum of electronic and thermal Enthalpies -1431.648487 Eh
Sum of electronic and thermal Free Energies -1431.726685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6636 -0.4750 -0.5808 3.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4069 -122.6615 -151.8396 4.6545 -18.3530 7.0919

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