GENERAL INFO

Title: 000003333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 2 N 1 O 4
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: -1971.57809805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8564 5.4745 -4.2541 6.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3819 -148.9113 -148.6014 5.7336 -0.9002 -3.7625

JOB |

Energies

Energy Value Units
SCF Done: -1971.57811393 Eh
Zero-point correction 0.333478 Eh
Thermal correction to Energy 0.358601 Eh
Thermal correction to Enthalpy 0.359545 Eh
Thermal correction to Gibbs Free Energy 0.275490 Eh
Sum of electronic and zero-point Energies -1971.244636 Eh
Sum of electronic and thermal Energies -1971.219513 Eh
Sum of electronic and thermal Enthalpies -1971.218569 Eh
Sum of electronic and thermal Free Energies -1971.302624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2911 2.7051 3.6727 6.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4038 -159.2755 -149.2638 -4.0637 -4.7538 3.6805

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