GENERAL INFO

Title: 000024367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1646.71670356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1575 -1.8951 6.7904 7.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9545 -123.8987 -123.5862 1.3207 12.9712 1.9465

JOB |

Energies

Energy Value Units
SCF Done: -1646.71674350 Eh
Zero-point correction 0.269569 Eh
Thermal correction to Energy 0.289474 Eh
Thermal correction to Enthalpy 0.290418 Eh
Thermal correction to Gibbs Free Energy 0.215186 Eh
Sum of electronic and zero-point Energies -1646.447175 Eh
Sum of electronic and thermal Energies -1646.427270 Eh
Sum of electronic and thermal Enthalpies -1646.426326 Eh
Sum of electronic and thermal Free Energies -1646.501558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0962 -2.6386 6.2999 7.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4975 -121.1506 -122.1459 7.0165 -6.2858 -3.1211

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