GENERAL INFO

Title: 000270235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17ClN2O2
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: -1072.32747194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5129 -1.0934 1.3951 2.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3851 -99.9529 -92.7053 -4.1335 11.6930 -2.7868

JOB |

Energies

Energy Value Units
SCF Done: -1072.32741691 Eh
Zero-point correction 0.260883 Eh
Thermal correction to Energy 0.275315 Eh
Thermal correction to Enthalpy 0.276259 Eh
Thermal correction to Gibbs Free Energy 0.217553 Eh
Sum of electronic and zero-point Energies -1072.066534 Eh
Sum of electronic and thermal Energies -1072.052102 Eh
Sum of electronic and thermal Enthalpies -1072.051158 Eh
Sum of electronic and thermal Free Energies -1072.109864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4561 -1.2840 1.2897 2.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6066 -99.2148 -93.3725 -6.0374 11.6070 -3.7575

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