GENERAL INFO

Title: 000177981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 2 N 2 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: -1875.36697011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3122 -0.3292 -4.2503 6.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8443 -142.2504 -156.1994 -2.2549 -0.2466 5.9941

JOB |

Energies

Energy Value Units
SCF Done: -1875.36678153 Eh
Zero-point correction 0.320397 Eh
Thermal correction to Energy 0.344117 Eh
Thermal correction to Enthalpy 0.345061 Eh
Thermal correction to Gibbs Free Energy 0.264938 Eh
Sum of electronic and zero-point Energies -1875.046384 Eh
Sum of electronic and thermal Energies -1875.022664 Eh
Sum of electronic and thermal Enthalpies -1875.021720 Eh
Sum of electronic and thermal Free Energies -1875.101844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1736 4.7940 3.7096 6.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9700 -153.4516 -154.7483 -2.4155 -6.9353 0.8369

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