GENERAL INFO

Title: 000117179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 Cl 1 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -826.828739732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6446 1.5735 -1.5372 8.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9281 -57.2297 -51.3631 0.6352 -5.8272 -1.0539

JOB |

Energies

Energy Value Units
SCF Done: -826.828745123 Eh
Zero-point correction 0.211103 Eh
Thermal correction to Energy 0.222832 Eh
Thermal correction to Enthalpy 0.223776 Eh
Thermal correction to Gibbs Free Energy 0.173828 Eh
Sum of electronic and zero-point Energies -826.617642 Eh
Sum of electronic and thermal Energies -826.605913 Eh
Sum of electronic and thermal Enthalpies -826.604969 Eh
Sum of electronic and thermal Free Energies -826.654917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7800 1.2520 1.6089 9.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1764 -55.7496 -52.3849 -1.2490 -4.8151 2.9448

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