GENERAL INFO

Title: 000096587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 Cl 1 N 2 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: -1036.42862297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4984 0.5925 1.6621 2.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8262 -97.0203 -96.0074 -2.6121 -4.5803 -5.2697

JOB |

Energies

Energy Value Units
SCF Done: -1036.42855865 Eh
Zero-point correction 0.285203 Eh
Thermal correction to Energy 0.300717 Eh
Thermal correction to Enthalpy 0.301662 Eh
Thermal correction to Gibbs Free Energy 0.238611 Eh
Sum of electronic and zero-point Energies -1036.143356 Eh
Sum of electronic and thermal Energies -1036.127841 Eh
Sum of electronic and thermal Enthalpies -1036.126897 Eh
Sum of electronic and thermal Free Energies -1036.189947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3460 -1.8448 -0.3809 2.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6976 -100.6044 -92.0191 6.6752 0.1107 2.7344

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