GENERAL INFO

Title: 000248844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16Cl2N2O2
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: -1531.71279882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9819 1.6861 2.3121 3.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0895 -124.3784 -98.9580 15.3756 -2.6647 0.4968

JOB |

Energies

Energy Value Units
SCF Done: -1531.71277227 Eh
Zero-point correction 0.248897 Eh
Thermal correction to Energy 0.267153 Eh
Thermal correction to Enthalpy 0.268097 Eh
Thermal correction to Gibbs Free Energy 0.198987 Eh
Sum of electronic and zero-point Energies -1531.463875 Eh
Sum of electronic and thermal Energies -1531.445619 Eh
Sum of electronic and thermal Enthalpies -1531.444675 Eh
Sum of electronic and thermal Free Energies -1531.513785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7323 -2.2479 2.0152 3.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8839 -116.6264 -98.7687 18.4310 2.8352 -1.1658

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