GENERAL INFO

Title: 000047156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -825.601244167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8795 3.5083 -0.5687 4.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1007 -42.3140 -54.8919 -4.0141 -5.4552 3.5396

JOB |

Energies

Energy Value Units
SCF Done: -825.601203836 Eh
Zero-point correction 0.189027 Eh
Thermal correction to Energy 0.199861 Eh
Thermal correction to Enthalpy 0.200805 Eh
Thermal correction to Gibbs Free Energy 0.151056 Eh
Sum of electronic and zero-point Energies -825.412177 Eh
Sum of electronic and thermal Energies -825.401343 Eh
Sum of electronic and thermal Enthalpies -825.400399 Eh
Sum of electronic and thermal Free Energies -825.450147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7975 3.7564 -0.9549 5.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1184 -40.9802 -54.4457 -1.7961 -5.1517 3.1645

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