GENERAL INFO

Title: 000175541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 Cl 1 N 3 O 1
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: -1128.56149965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5951 -1.5093 -3.4329 3.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0926 -107.9800 -105.7299 16.7124 -14.2855 1.0253

JOB |

Energies

Energy Value Units
SCF Done: -1128.56140047 Eh
Zero-point correction 0.282029 Eh
Thermal correction to Energy 0.299757 Eh
Thermal correction to Enthalpy 0.300701 Eh
Thermal correction to Gibbs Free Energy 0.230811 Eh
Sum of electronic and zero-point Energies -1128.279371 Eh
Sum of electronic and thermal Energies -1128.261644 Eh
Sum of electronic and thermal Enthalpies -1128.260699 Eh
Sum of electronic and thermal Free Energies -1128.330590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6463 1.2956 -3.5100 3.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6869 -104.1300 -104.7434 18.8362 12.0552 1.4663

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