GENERAL INFO

Title: 000218318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl2N3O3
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: -1775.00302779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1876 -0.8512 1.6528 1.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4001 -147.3347 -146.2308 13.3150 -5.0729 7.2223

JOB |

Energies

Energy Value Units
SCF Done: -1775.00298349 Eh
Zero-point correction 0.264440 Eh
Thermal correction to Energy 0.284328 Eh
Thermal correction to Enthalpy 0.285272 Eh
Thermal correction to Gibbs Free Energy 0.210707 Eh
Sum of electronic and zero-point Energies -1774.738543 Eh
Sum of electronic and thermal Energies -1774.718655 Eh
Sum of electronic and thermal Enthalpies -1774.717711 Eh
Sum of electronic and thermal Free Energies -1774.792277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1522 1.1670 1.4515 1.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5642 -152.0941 -141.6970 15.0804 2.7816 -4.8042

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