GENERAL INFO

Title: 000260795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19Cl3N2
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: -1995.35817052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9071 0.0150 -1.3288 4.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6633 -137.1107 -129.5661 0.1112 -5.1262 0.0638

JOB |

Energies

Energy Value Units
SCF Done: -1995.35813863 Eh
Zero-point correction 0.295981 Eh
Thermal correction to Energy 0.315968 Eh
Thermal correction to Enthalpy 0.316912 Eh
Thermal correction to Gibbs Free Energy 0.242943 Eh
Sum of electronic and zero-point Energies -1995.062157 Eh
Sum of electronic and thermal Energies -1995.042171 Eh
Sum of electronic and thermal Enthalpies -1995.041227 Eh
Sum of electronic and thermal Free Energies -1995.115196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9285 0.0020 -1.2643 4.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8311 -137.1099 -129.3763 0.0035 -4.2358 0.0000

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