GENERAL INFO

Title: 000100540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 Cl 4 N 1 O 2
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: -2781.63624259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9110 -3.9709 -1.6931 5.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1599 -184.1709 -185.1480 -16.7340 -4.4396 -0.4208

JOB |

Energies

Energy Value Units
SCF Done: -2781.63629108 Eh
Zero-point correction 0.376758 Eh
Thermal correction to Energy 0.406219 Eh
Thermal correction to Enthalpy 0.407164 Eh
Thermal correction to Gibbs Free Energy 0.307962 Eh
Sum of electronic and zero-point Energies -2781.259533 Eh
Sum of electronic and thermal Energies -2781.230072 Eh
Sum of electronic and thermal Enthalpies -2781.229127 Eh
Sum of electronic and thermal Free Energies -2781.328329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8774 -3.6539 2.3550 5.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9258 -184.2418 -185.3890 14.0723 -6.1814 0.3445

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