GENERAL INFO

Title: 000029732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 Cl 2 N 2 O 3
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: -1836.32726808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6110 1.9473 2.4695 3.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4032 -142.7680 -151.0758 -10.5988 2.5596 7.1134

JOB |

Energies

Energy Value Units
SCF Done: -1836.32722985 Eh
Zero-point correction 0.305124 Eh
Thermal correction to Energy 0.328607 Eh
Thermal correction to Enthalpy 0.329552 Eh
Thermal correction to Gibbs Free Energy 0.250728 Eh
Sum of electronic and zero-point Energies -1836.022106 Eh
Sum of electronic and thermal Energies -1835.998623 Eh
Sum of electronic and thermal Enthalpies -1835.997678 Eh
Sum of electronic and thermal Free Energies -1836.076502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6972 -1.9483 2.4103 3.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7319 -140.1914 -150.4850 -10.2562 -4.0089 -7.8489

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