GENERAL INFO

Title: 000131184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75324
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: -1821.29029126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5052 2.6447 -3.8344 8.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7826 -161.3220 -147.5454 -16.7940 0.1368 -3.0060

JOB |

Energies

Energy Value Units
SCF Done: -1821.29023120 Eh
Zero-point correction 0.328262 Eh
Thermal correction to Energy 0.351248 Eh
Thermal correction to Enthalpy 0.352192 Eh
Thermal correction to Gibbs Free Energy 0.272489 Eh
Sum of electronic and zero-point Energies -1820.961969 Eh
Sum of electronic and thermal Energies -1820.938983 Eh
Sum of electronic and thermal Enthalpies -1820.938039 Eh
Sum of electronic and thermal Free Energies -1821.017743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8913 -3.7675 3.8862 8.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6507 -155.0679 -149.0734 20.0062 1.5852 -6.8623

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