GENERAL INFO

Title: 000156452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95573
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: -1360.72845316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9255 1.8630 -1.5723 4.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6012 -135.8269 -127.9162 -5.3924 -6.8169 3.8120

JOB |

Energies

Energy Value Units
SCF Done: -1360.72837666 Eh
Zero-point correction 0.315166 Eh
Thermal correction to Energy 0.335921 Eh
Thermal correction to Enthalpy 0.336865 Eh
Thermal correction to Gibbs Free Energy 0.261375 Eh
Sum of electronic and zero-point Energies -1360.413211 Eh
Sum of electronic and thermal Energies -1360.392456 Eh
Sum of electronic and thermal Enthalpies -1360.391511 Eh
Sum of electronic and thermal Free Energies -1360.467002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0533 -1.1016 -1.9265 4.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7719 -132.4922 -129.9818 -4.8253 5.6988 -5.4565

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