GENERAL INFO

Title: 000043274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 Cl 1 N 1 O 2
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: -939.725755496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7557 0.5939 1.9060 2.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3641 -82.9144 -73.8463 7.0760 -1.8623 2.8028

JOB |

Energies

Energy Value Units
SCF Done: -939.725752101 Eh
Zero-point correction 0.208110 Eh
Thermal correction to Energy 0.221673 Eh
Thermal correction to Enthalpy 0.222617 Eh
Thermal correction to Gibbs Free Energy 0.164114 Eh
Sum of electronic and zero-point Energies -939.517642 Eh
Sum of electronic and thermal Energies -939.504079 Eh
Sum of electronic and thermal Enthalpies -939.503135 Eh
Sum of electronic and thermal Free Energies -939.561638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8267 -0.6055 -1.8722 2.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1616 -81.0195 -74.1034 -8.2691 2.9910 3.4368

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