GENERAL INFO

Title: 000176671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 N 2 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: -1414.77509855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7143 0.2668 3.1626 5.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8135 -136.6613 -141.8506 18.5300 3.1104 -16.1156

JOB |

Energies

Energy Value Units
SCF Done: -1414.77510210 Eh
Zero-point correction 0.308960 Eh
Thermal correction to Energy 0.329760 Eh
Thermal correction to Enthalpy 0.330704 Eh
Thermal correction to Gibbs Free Energy 0.257652 Eh
Sum of electronic and zero-point Energies -1414.466142 Eh
Sum of electronic and thermal Energies -1414.445343 Eh
Sum of electronic and thermal Enthalpies -1414.444398 Eh
Sum of electronic and thermal Free Energies -1414.517450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1112 0.0241 -2.4840 5.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9476 -135.7148 -138.3843 -21.3477 4.3110 13.8168

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