GENERAL INFO

Title: 000249408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18ClNO2
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: -1322.63944053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9505 -1.2394 1.0837 4.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5432 -131.4417 -132.8931 2.3363 -7.4156 -11.3856

JOB |

Energies

Energy Value Units
SCF Done: -1322.63942072 Eh
Zero-point correction 0.311455 Eh
Thermal correction to Energy 0.331161 Eh
Thermal correction to Enthalpy 0.332105 Eh
Thermal correction to Gibbs Free Energy 0.261909 Eh
Sum of electronic and zero-point Energies -1322.327966 Eh
Sum of electronic and thermal Energies -1322.308260 Eh
Sum of electronic and thermal Enthalpies -1322.307315 Eh
Sum of electronic and thermal Free Energies -1322.377511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9267 1.2498 -1.1566 4.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4127 -132.2055 -132.0444 -1.9169 7.4473 -11.4688

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