GENERAL INFO

Title: 000201449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1590.57007101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3188 -0.4181 -0.7906 4.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0831 -123.9220 -112.7150 3.1797 2.0716 13.9121

JOB |

Energies

Energy Value Units
SCF Done: -1590.57011891 Eh
Zero-point correction 0.249172 Eh
Thermal correction to Energy 0.267650 Eh
Thermal correction to Enthalpy 0.268594 Eh
Thermal correction to Gibbs Free Energy 0.199122 Eh
Sum of electronic and zero-point Energies -1590.320947 Eh
Sum of electronic and thermal Energies -1590.302469 Eh
Sum of electronic and thermal Enthalpies -1590.301525 Eh
Sum of electronic and thermal Free Energies -1590.370997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1586 -0.2062 -1.4556 4.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5795 -130.4763 -105.8732 -0.2363 -2.4774 -8.9535

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