GENERAL INFO

Title: 000089003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 2 N 1 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: -1821.28820766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9852 -1.3068 -0.6624 1.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0244 -148.1553 -148.4553 1.7812 1.2437 15.2169

JOB |

Energies

Energy Value Units
SCF Done: -1821.28820101 Eh
Zero-point correction 0.329088 Eh
Thermal correction to Energy 0.350751 Eh
Thermal correction to Enthalpy 0.351696 Eh
Thermal correction to Gibbs Free Energy 0.275173 Eh
Sum of electronic and zero-point Energies -1820.959113 Eh
Sum of electronic and thermal Energies -1820.937450 Eh
Sum of electronic and thermal Enthalpies -1820.936505 Eh
Sum of electronic and thermal Free Energies -1821.013028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9881 -1.3561 -0.5501 1.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5085 -145.9299 -150.5695 3.3893 1.0977 14.9835

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