GENERAL INFO

Title: 000034274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 2 N 3 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: -1853.00764357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9508 2.2217 2.3220 3.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8952 -150.2311 -142.5573 -6.8575 -3.8077 -1.1715

JOB |

Energies

Energy Value Units
SCF Done: -1853.00759029 Eh
Zero-point correction 0.287773 Eh
Thermal correction to Energy 0.309935 Eh
Thermal correction to Enthalpy 0.310879 Eh
Thermal correction to Gibbs Free Energy 0.233552 Eh
Sum of electronic and zero-point Energies -1852.719817 Eh
Sum of electronic and thermal Energies -1852.697656 Eh
Sum of electronic and thermal Enthalpies -1852.696711 Eh
Sum of electronic and thermal Free Energies -1852.774038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0995 -2.8589 -1.3602 3.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9834 -149.3393 -141.9767 7.1666 0.9077 2.8141

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