GENERAL INFO

Title: 000185051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 2 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: -1912.50371135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2685 1.2231 -0.1997 2.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6829 -166.7472 -153.0823 -1.6393 -0.4277 2.1746

JOB |

Energies

Energy Value Units
SCF Done: -1912.50355502 Eh
Zero-point correction 0.322790 Eh
Thermal correction to Energy 0.344159 Eh
Thermal correction to Enthalpy 0.345104 Eh
Thermal correction to Gibbs Free Energy 0.272355 Eh
Sum of electronic and zero-point Energies -1912.180765 Eh
Sum of electronic and thermal Energies -1912.159396 Eh
Sum of electronic and thermal Enthalpies -1912.158451 Eh
Sum of electronic and thermal Free Energies -1912.231200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3008 1.1317 0.3254 2.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6730 -166.6569 -153.5965 1.7424 -0.3517 -3.3962

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