GENERAL INFO

Title: 000033680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 3 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: -2015.21461543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2840 -4.7369 -0.0725 5.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3324 -126.8031 -145.9306 -8.8666 -1.7068 -5.9210

JOB |

Energies

Energy Value Units
SCF Done: -2015.21466577 Eh
Zero-point correction 0.286233 Eh
Thermal correction to Energy 0.306621 Eh
Thermal correction to Enthalpy 0.307566 Eh
Thermal correction to Gibbs Free Energy 0.232794 Eh
Sum of electronic and zero-point Energies -2014.928433 Eh
Sum of electronic and thermal Energies -2014.908044 Eh
Sum of electronic and thermal Enthalpies -2014.907100 Eh
Sum of electronic and thermal Free Energies -2014.981872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6917 -3.2116 0.9474 5.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9781 -137.6328 -140.3162 -11.0434 3.0669 -8.5942

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