GENERAL INFO

Title: 000057945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 Cl 2 N 4 O 2
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: -1681.49838305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4620 -1.7082 -2.8468 4.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8132 -121.5136 -127.5372 -36.4062 13.1634 -0.8078

JOB |

Energies

Energy Value Units
SCF Done: -1681.49838882 Eh
Zero-point correction 0.309816 Eh
Thermal correction to Energy 0.331716 Eh
Thermal correction to Enthalpy 0.332660 Eh
Thermal correction to Gibbs Free Energy 0.254089 Eh
Sum of electronic and zero-point Energies -1681.188573 Eh
Sum of electronic and thermal Energies -1681.166673 Eh
Sum of electronic and thermal Enthalpies -1681.165729 Eh
Sum of electronic and thermal Free Energies -1681.244300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5004 3.4349 2.2282 4.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3345 -94.6796 -123.0025 17.4448 -10.3189 -11.9409

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