GENERAL INFO

Title: 000056403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 Cl 2 N 3 O 1
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: -1434.47837190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7920 0.8614 -4.1808 5.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9731 -107.5086 -90.8641 -11.6539 0.2878 1.4376

JOB |

Energies

Energy Value Units
SCF Done: -1434.47836756 Eh
Zero-point correction 0.226573 Eh
Thermal correction to Energy 0.242190 Eh
Thermal correction to Enthalpy 0.243134 Eh
Thermal correction to Gibbs Free Energy 0.181093 Eh
Sum of electronic and zero-point Energies -1434.251795 Eh
Sum of electronic and thermal Energies -1434.236177 Eh
Sum of electronic and thermal Enthalpies -1434.235233 Eh
Sum of electronic and thermal Free Energies -1434.297274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9829 0.2296 3.1783 5.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8374 -114.1799 -89.9909 1.8666 -0.0740 0.6757

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