GENERAL INFO

Title: 000042423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1360.66029477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8479 1.5319 -1.0670 6.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1230 -125.5183 -138.4740 -5.9983 8.1451 2.0163

JOB |

Energies

Energy Value Units
SCF Done: -1360.66030599 Eh
Zero-point correction 0.314925 Eh
Thermal correction to Energy 0.335583 Eh
Thermal correction to Enthalpy 0.336527 Eh
Thermal correction to Gibbs Free Energy 0.263256 Eh
Sum of electronic and zero-point Energies -1360.345381 Eh
Sum of electronic and thermal Energies -1360.324723 Eh
Sum of electronic and thermal Enthalpies -1360.323779 Eh
Sum of electronic and thermal Free Energies -1360.397050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8699 1.6890 -0.6161 6.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7067 -126.6610 -136.8224 -6.8794 5.9699 3.9381

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