GENERAL INFO

Title: 000040595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 2 N 2 O 1
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: -1647.97109061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8238 -1.5970 0.8816 4.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5661 -124.5044 -123.3127 6.6051 -6.7444 3.2843

JOB |

Energies

Energy Value Units
SCF Done: -1647.97108035 Eh
Zero-point correction 0.293155 Eh
Thermal correction to Energy 0.313415 Eh
Thermal correction to Enthalpy 0.314360 Eh
Thermal correction to Gibbs Free Energy 0.241092 Eh
Sum of electronic and zero-point Energies -1647.677925 Eh
Sum of electronic and thermal Energies -1647.657665 Eh
Sum of electronic and thermal Enthalpies -1647.656721 Eh
Sum of electronic and thermal Free Energies -1647.729989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3458 -2.2147 1.3584 4.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3859 -122.8390 -122.3688 4.9238 -5.3429 2.0501

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