GENERAL INFO

Title: 000258802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16Cl2N2O
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: -1456.57487047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9033 3.6185 -1.1525 3.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5256 -103.8361 -96.3309 13.6971 2.1402 1.1212

JOB |

Energies

Energy Value Units
SCF Done: -1456.57490817 Eh
Zero-point correction 0.248139 Eh
Thermal correction to Energy 0.263397 Eh
Thermal correction to Enthalpy 0.264342 Eh
Thermal correction to Gibbs Free Energy 0.202879 Eh
Sum of electronic and zero-point Energies -1456.326769 Eh
Sum of electronic and thermal Energies -1456.311511 Eh
Sum of electronic and thermal Enthalpies -1456.310567 Eh
Sum of electronic and thermal Free Energies -1456.372029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1282 3.4143 1.5178 3.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3647 -101.7936 -96.4428 -14.3626 0.5972 -1.1719

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