GENERAL INFO

Title: 000295388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189926
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: -1322.67602428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8069 -1.4577 -2.2280 3.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4022 -132.2816 -124.7427 5.8371 7.8469 7.1627

JOB |

Energies

Energy Value Units
SCF Done: -1322.67610010 Eh
Zero-point correction 0.309646 Eh
Thermal correction to Energy 0.329890 Eh
Thermal correction to Enthalpy 0.330834 Eh
Thermal correction to Gibbs Free Energy 0.257909 Eh
Sum of electronic and zero-point Energies -1322.366454 Eh
Sum of electronic and thermal Energies -1322.346210 Eh
Sum of electronic and thermal Enthalpies -1322.345266 Eh
Sum of electronic and thermal Free Energies -1322.418191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8359 2.6248 0.1946 3.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0135 -119.9559 -136.0520 -7.8574 -0.7598 3.2638

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