GENERAL INFO

Title: 000174557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -1797.04996073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4644 0.0679 0.0278 4.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8470 -156.3431 -139.5559 -6.2593 7.5347 6.8286

JOB |

Energies

Energy Value Units
SCF Done: -1797.04990650 Eh
Zero-point correction 0.280802 Eh
Thermal correction to Energy 0.301915 Eh
Thermal correction to Enthalpy 0.302859 Eh
Thermal correction to Gibbs Free Energy 0.226866 Eh
Sum of electronic and zero-point Energies -1796.769104 Eh
Sum of electronic and thermal Energies -1796.747992 Eh
Sum of electronic and thermal Enthalpies -1796.747048 Eh
Sum of electronic and thermal Free Energies -1796.823041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2113 1.3597 0.5979 4.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7224 -162.8295 -136.5248 -8.0205 1.7922 3.1196

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