GENERAL INFO

Title: 000045183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 Cl 1 N 1 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: -1093.26617254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0107 -2.2144 0.3861 2.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8878 -101.4540 -95.3136 -8.4642 -2.3538 -2.2024

JOB |

Energies

Energy Value Units
SCF Done: -1093.26620959 Eh
Zero-point correction 0.264757 Eh
Thermal correction to Energy 0.282203 Eh
Thermal correction to Enthalpy 0.283147 Eh
Thermal correction to Gibbs Free Energy 0.217945 Eh
Sum of electronic and zero-point Energies -1093.001453 Eh
Sum of electronic and thermal Energies -1092.984007 Eh
Sum of electronic and thermal Enthalpies -1092.983063 Eh
Sum of electronic and thermal Free Energies -1093.048265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9313 -2.2577 -0.3303 2.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4653 -100.4377 -96.9100 -6.8120 -4.9715 -3.3807

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