GENERAL INFO

Title: 000257445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20ClNO2
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: -1323.83126846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5513 0.9939 0.7947 1.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4080 -126.6312 -134.6125 10.8598 7.3391 -0.1103

JOB |

Energies

Energy Value Units
SCF Done: -1323.83127373 Eh
Zero-point correction 0.329174 Eh
Thermal correction to Energy 0.350822 Eh
Thermal correction to Enthalpy 0.351767 Eh
Thermal correction to Gibbs Free Energy 0.278022 Eh
Sum of electronic and zero-point Energies -1323.502100 Eh
Sum of electronic and thermal Energies -1323.480451 Eh
Sum of electronic and thermal Enthalpies -1323.479507 Eh
Sum of electronic and thermal Free Energies -1323.553251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5681 -0.9344 -0.8527 1.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3259 -125.8411 -135.3457 -10.8524 -6.5752 0.3790

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