GENERAL INFO

Title: 000015344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1609.93385991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9860 -3.1629 4.0773 6.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7962 -130.8030 -124.1503 0.5973 -7.8506 -12.6171

JOB |

Energies

Energy Value Units
SCF Done: -1609.93384296 Eh
Zero-point correction 0.289868 Eh
Thermal correction to Energy 0.308577 Eh
Thermal correction to Enthalpy 0.309521 Eh
Thermal correction to Gibbs Free Energy 0.239448 Eh
Sum of electronic and zero-point Energies -1609.643974 Eh
Sum of electronic and thermal Energies -1609.625266 Eh
Sum of electronic and thermal Enthalpies -1609.624322 Eh
Sum of electronic and thermal Free Energies -1609.694395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4843 0.1716 4.7299 6.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6952 -140.3782 -113.2475 -0.4683 2.0411 5.3731

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