GENERAL INFO

Title: 000181891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -1873.26283169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1562 0.9296 0.3420 2.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5383 -159.9026 -146.2904 1.9481 1.8612 -1.2425

JOB |

Energies

Energy Value Units
SCF Done: -1873.26291387 Eh
Zero-point correction 0.295211 Eh
Thermal correction to Energy 0.316171 Eh
Thermal correction to Enthalpy 0.317115 Eh
Thermal correction to Gibbs Free Energy 0.243442 Eh
Sum of electronic and zero-point Energies -1872.967703 Eh
Sum of electronic and thermal Energies -1872.946743 Eh
Sum of electronic and thermal Enthalpies -1872.945799 Eh
Sum of electronic and thermal Free Energies -1873.019472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1149 0.9421 0.5200 2.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2723 -159.6773 -146.5875 1.9459 1.9237 -2.6423

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