GENERAL INFO

Title: 000065813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 N 2 O 3
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: -1488.79526546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4339 1.9490 3.7972 5.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4036 -149.2032 -144.1301 -9.4956 -11.0911 -1.2520

JOB |

Energies

Energy Value Units
SCF Done: -1488.79528072 Eh
Zero-point correction 0.293465 Eh
Thermal correction to Energy 0.314493 Eh
Thermal correction to Enthalpy 0.315437 Eh
Thermal correction to Gibbs Free Energy 0.240167 Eh
Sum of electronic and zero-point Energies -1488.501816 Eh
Sum of electronic and thermal Energies -1488.480787 Eh
Sum of electronic and thermal Enthalpies -1488.479843 Eh
Sum of electronic and thermal Free Energies -1488.555114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2314 2.3041 3.7760 5.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1598 -147.8634 -144.2901 -11.2654 -11.8213 -0.3678

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