GENERAL INFO

Title: 000040455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1798.31820324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1483 -0.7234 -2.5435 4.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3410 -141.0936 -145.9644 9.4035 -1.2235 -3.6118

JOB |

Energies

Energy Value Units
SCF Done: -1798.31816334 Eh
Zero-point correction 0.303781 Eh
Thermal correction to Energy 0.326443 Eh
Thermal correction to Enthalpy 0.327387 Eh
Thermal correction to Gibbs Free Energy 0.246061 Eh
Sum of electronic and zero-point Energies -1798.014382 Eh
Sum of electronic and thermal Energies -1797.991720 Eh
Sum of electronic and thermal Enthalpies -1797.990776 Eh
Sum of electronic and thermal Free Energies -1798.072102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6916 1.6625 -2.6256 4.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5125 -146.5924 -142.9699 11.6144 1.5255 6.0505

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