GENERAL INFO

Title: 000037748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 1 N 2 O 1
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: -1301.59823259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6724 5.3232 0.9094 5.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7564 -129.1367 -132.5651 13.3939 7.1152 -0.0856

JOB |

Energies

Energy Value Units
SCF Done: -1301.59820938 Eh
Zero-point correction 0.301712 Eh
Thermal correction to Energy 0.320341 Eh
Thermal correction to Enthalpy 0.321285 Eh
Thermal correction to Gibbs Free Energy 0.253199 Eh
Sum of electronic and zero-point Energies -1301.296497 Eh
Sum of electronic and thermal Energies -1301.277869 Eh
Sum of electronic and thermal Enthalpies -1301.276924 Eh
Sum of electronic and thermal Free Energies -1301.345010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0162 -5.2765 0.2426 5.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3988 -126.6792 -132.1411 -14.6697 -4.7834 0.6396

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