GENERAL INFO

Title: 000100587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 Cl 1 N 3 O 3
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: -1279.98078880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6067 -1.3585 0.1586 2.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7945 -117.7271 -126.0640 4.9144 -1.1651 -4.2221

JOB |

Energies

Energy Value Units
SCF Done: -1279.98064224 Eh
Zero-point correction 0.313501 Eh
Thermal correction to Energy 0.332794 Eh
Thermal correction to Enthalpy 0.333738 Eh
Thermal correction to Gibbs Free Energy 0.262527 Eh
Sum of electronic and zero-point Energies -1279.667141 Eh
Sum of electronic and thermal Energies -1279.647848 Eh
Sum of electronic and thermal Enthalpies -1279.646904 Eh
Sum of electronic and thermal Free Energies -1279.718116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6417 1.3163 0.1425 2.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8618 -117.2991 -127.2959 -3.7332 -0.8895 -2.2555

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