GENERAL INFO

Title: 000028053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1799.46310649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7437 -1.4917 2.0267 3.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5167 -132.9918 -141.7271 -11.0172 1.5858 -0.7080

JOB |

Energies

Energy Value Units
SCF Done: -1799.46308212 Eh
Zero-point correction 0.323916 Eh
Thermal correction to Energy 0.347716 Eh
Thermal correction to Enthalpy 0.348661 Eh
Thermal correction to Gibbs Free Energy 0.265525 Eh
Sum of electronic and zero-point Energies -1799.139166 Eh
Sum of electronic and thermal Energies -1799.115366 Eh
Sum of electronic and thermal Enthalpies -1799.114422 Eh
Sum of electronic and thermal Free Energies -1799.197557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6506 -2.0982 -1.4989 3.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0265 -131.9684 -141.5551 12.0068 -1.3243 -1.6909

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