GENERAL INFO

Title: 000014613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1570.71508839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1284 -3.7478 -1.2657 4.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9017 -130.1455 -115.6967 18.1855 5.4985 0.5773

JOB |

Energies

Energy Value Units
SCF Done: -1570.71508829 Eh
Zero-point correction 0.262755 Eh
Thermal correction to Energy 0.280250 Eh
Thermal correction to Enthalpy 0.281194 Eh
Thermal correction to Gibbs Free Energy 0.213947 Eh
Sum of electronic and zero-point Energies -1570.452333 Eh
Sum of electronic and thermal Energies -1570.434839 Eh
Sum of electronic and thermal Enthalpies -1570.433895 Eh
Sum of electronic and thermal Free Energies -1570.501141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1726 -3.7456 1.2313 4.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2006 -130.1681 -115.7441 -20.1859 6.0425 -0.6260

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