GENERAL INFO

Title: 000279560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18ClNO2
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: -1284.60364705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8534 -2.9662 2.2394 4.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0459 -133.4880 -131.7137 -11.2857 1.1973 6.7586

JOB |

Energies

Energy Value Units
SCF Done: -1284.60348359 Eh
Zero-point correction 0.304339 Eh
Thermal correction to Energy 0.324248 Eh
Thermal correction to Enthalpy 0.325193 Eh
Thermal correction to Gibbs Free Energy 0.252794 Eh
Sum of electronic and zero-point Energies -1284.299145 Eh
Sum of electronic and thermal Energies -1284.279235 Eh
Sum of electronic and thermal Enthalpies -1284.278291 Eh
Sum of electronic and thermal Free Energies -1284.350689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6999 -3.7894 -0.0232 4.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2710 -139.2093 -126.0084 9.2672 -5.5202 -0.7520

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