GENERAL INFO

Title: 000063236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 N 2 O 1
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: -1338.42274136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1156 -5.2115 0.5418 5.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1316 -138.2603 -134.9569 1.2366 1.3096 1.2985

JOB |

Energies

Energy Value Units
SCF Done: -1338.42276270 Eh
Zero-point correction 0.284560 Eh
Thermal correction to Energy 0.302917 Eh
Thermal correction to Enthalpy 0.303861 Eh
Thermal correction to Gibbs Free Energy 0.236517 Eh
Sum of electronic and zero-point Energies -1338.138202 Eh
Sum of electronic and thermal Energies -1338.119846 Eh
Sum of electronic and thermal Enthalpies -1338.118902 Eh
Sum of electronic and thermal Free Energies -1338.186245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7537 5.1351 1.5753 5.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8818 -138.7537 -135.4930 -1.6145 -1.2850 -1.6446

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