GENERAL INFO

Title: 000176796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 Cl 1 N 5 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: -1352.35669723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4233 -6.0716 -0.4225 6.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2587 -132.2609 -125.9073 14.7589 -1.8872 -1.3554

JOB |

Energies

Energy Value Units
SCF Done: -1352.35671027 Eh
Zero-point correction 0.323040 Eh
Thermal correction to Energy 0.345470 Eh
Thermal correction to Enthalpy 0.346414 Eh
Thermal correction to Gibbs Free Energy 0.266021 Eh
Sum of electronic and zero-point Energies -1352.033670 Eh
Sum of electronic and thermal Energies -1352.011241 Eh
Sum of electronic and thermal Enthalpies -1352.010296 Eh
Sum of electronic and thermal Free Energies -1352.090690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6315 5.9409 -0.5249 6.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1507 -129.9935 -125.9383 13.3224 1.7252 1.3704

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