GENERAL INFO

Title: 000004380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 2 N 1 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: -1553.34822075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2929 1.3831 2.0772 4.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8651 -113.1337 -110.0009 1.9313 -0.8300 2.3393

JOB |

Energies

Energy Value Units
SCF Done: -1553.34811362 Eh
Zero-point correction 0.247234 Eh
Thermal correction to Energy 0.265553 Eh
Thermal correction to Enthalpy 0.266497 Eh
Thermal correction to Gibbs Free Energy 0.197371 Eh
Sum of electronic and zero-point Energies -1553.100879 Eh
Sum of electronic and thermal Energies -1553.082561 Eh
Sum of electronic and thermal Enthalpies -1553.081617 Eh
Sum of electronic and thermal Free Energies -1553.150742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4396 -0.2218 -2.2788 4.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7086 -114.4219 -108.5230 -1.7816 -2.1355 -0.4370

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