GENERAL INFO

Title: 000295506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18Cl2N2O
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: -1495.82308225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2762 1.8561 1.9957 2.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4168 -109.7343 -105.7591 -2.6791 -15.0321 -1.3840

JOB |

Energies

Energy Value Units
SCF Done: -1495.82301321 Eh
Zero-point correction 0.276350 Eh
Thermal correction to Energy 0.292927 Eh
Thermal correction to Enthalpy 0.293871 Eh
Thermal correction to Gibbs Free Energy 0.228968 Eh
Sum of electronic and zero-point Energies -1495.546663 Eh
Sum of electronic and thermal Energies -1495.530086 Eh
Sum of electronic and thermal Enthalpies -1495.529142 Eh
Sum of electronic and thermal Free Energies -1495.594045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4707 -1.7016 2.0951 2.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3616 -110.0150 -103.6934 -1.4191 14.2563 1.1637

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