GENERAL INFO

Title: 000038226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 1 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: -1322.67331576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4511 -0.6598 -2.7763 4.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9797 -126.7598 -121.6105 -1.1988 2.5887 3.5813

JOB |

Energies

Energy Value Units
SCF Done: -1322.67327958 Eh
Zero-point correction 0.309412 Eh
Thermal correction to Energy 0.329785 Eh
Thermal correction to Enthalpy 0.330730 Eh
Thermal correction to Gibbs Free Energy 0.257811 Eh
Sum of electronic and zero-point Energies -1322.363867 Eh
Sum of electronic and thermal Energies -1322.343494 Eh
Sum of electronic and thermal Enthalpies -1322.342550 Eh
Sum of electronic and thermal Free Energies -1322.415468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3790 -1.2396 2.6637 4.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9865 -125.5459 -122.6505 0.2127 2.1536 -4.0736

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