GENERAL INFO

Title: 000192770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 1 N 3 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: -1468.90735307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7534 -0.6155 0.1075 0.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7348 -158.6775 -143.2950 5.0773 6.7839 3.5321

JOB |

Energies

Energy Value Units
SCF Done: -1468.90736637 Eh
Zero-point correction 0.305806 Eh
Thermal correction to Energy 0.326802 Eh
Thermal correction to Enthalpy 0.327746 Eh
Thermal correction to Gibbs Free Energy 0.254870 Eh
Sum of electronic and zero-point Energies -1468.601560 Eh
Sum of electronic and thermal Energies -1468.580565 Eh
Sum of electronic and thermal Enthalpies -1468.579621 Eh
Sum of electronic and thermal Free Energies -1468.652496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6975 -0.6856 0.0239 0.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7922 -159.4238 -141.9376 1.1443 7.9565 0.1113

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