GENERAL INFO

Title: 000064881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 1 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: -1247.52724108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6514 0.0268 3.1914 4.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5024 -122.6102 -122.4082 7.4027 6.6943 -11.0926

JOB |

Energies

Energy Value Units
SCF Done: -1247.52711078 Eh
Zero-point correction 0.306352 Eh
Thermal correction to Energy 0.324641 Eh
Thermal correction to Enthalpy 0.325585 Eh
Thermal correction to Gibbs Free Energy 0.255581 Eh
Sum of electronic and zero-point Energies -1247.220759 Eh
Sum of electronic and thermal Energies -1247.202470 Eh
Sum of electronic and thermal Enthalpies -1247.201526 Eh
Sum of electronic and thermal Free Energies -1247.271529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8759 -0.2749 -2.9783 4.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4622 -119.3234 -126.6046 -4.6830 10.0970 10.9703

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