GENERAL INFO

Title: 000097442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 Cl 1 N 3 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: -1165.58478259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9308 0.2559 2.5902 5.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8775 -112.9041 -102.1075 1.0766 -0.2332 -2.8451

JOB |

Energies

Energy Value Units
SCF Done: -1165.58474713 Eh
Zero-point correction 0.280824 Eh
Thermal correction to Energy 0.298050 Eh
Thermal correction to Enthalpy 0.298994 Eh
Thermal correction to Gibbs Free Energy 0.233554 Eh
Sum of electronic and zero-point Energies -1165.303923 Eh
Sum of electronic and thermal Energies -1165.286698 Eh
Sum of electronic and thermal Enthalpies -1165.285753 Eh
Sum of electronic and thermal Free Energies -1165.351194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9167 0.0247 2.6281 5.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1386 -113.5890 -101.9160 1.6681 -0.0125 -1.2999

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