GENERAL INFO

Title: 000192352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 3 O 3
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: -1507.19661563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0027 1.6496 2.1074 3.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0935 -143.8792 -150.5459 -15.0242 -4.9323 -2.3840

JOB |

Energies

Energy Value Units
SCF Done: -1507.19661827 Eh
Zero-point correction 0.323145 Eh
Thermal correction to Energy 0.346172 Eh
Thermal correction to Enthalpy 0.347117 Eh
Thermal correction to Gibbs Free Energy 0.270071 Eh
Sum of electronic and zero-point Energies -1506.873473 Eh
Sum of electronic and thermal Energies -1506.850446 Eh
Sum of electronic and thermal Enthalpies -1506.849502 Eh
Sum of electronic and thermal Free Energies -1506.926547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9618 -1.7178 2.0913 3.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8029 -144.4491 -150.6395 -14.7891 4.3684 2.6163

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