GENERAL INFO

Title: 000035384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 1 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: -1435.88503213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2162 -3.6428 0.9807 3.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4898 -141.1760 -136.8324 -3.0637 -7.9967 5.5116

JOB |

Energies

Energy Value Units
SCF Done: -1435.88498766 Eh
Zero-point correction 0.318078 Eh
Thermal correction to Energy 0.340663 Eh
Thermal correction to Enthalpy 0.341607 Eh
Thermal correction to Gibbs Free Energy 0.263307 Eh
Sum of electronic and zero-point Energies -1435.566910 Eh
Sum of electronic and thermal Energies -1435.544324 Eh
Sum of electronic and thermal Enthalpies -1435.543380 Eh
Sum of electronic and thermal Free Energies -1435.621681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8168 3.2568 1.7323 3.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2391 -136.7916 -138.5600 -0.8675 5.4980 -7.3793

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