GENERAL INFO

Title: 000247675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17ClN2O3
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: -1185.52932527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4558 -0.4970 0.3413 3.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5593 -110.3934 -101.2211 -9.7020 -2.7640 -3.8865

JOB |

Energies

Energy Value Units
SCF Done: -1185.52930504 Eh
Zero-point correction 0.270322 Eh
Thermal correction to Energy 0.287600 Eh
Thermal correction to Enthalpy 0.288544 Eh
Thermal correction to Gibbs Free Energy 0.222545 Eh
Sum of electronic and zero-point Energies -1185.258983 Eh
Sum of electronic and thermal Energies -1185.241705 Eh
Sum of electronic and thermal Enthalpies -1185.240761 Eh
Sum of electronic and thermal Free Energies -1185.306760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4609 0.2200 0.5291 3.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2623 -112.6312 -99.7525 -10.5282 -0.5919 0.3923

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