GENERAL INFO

Title: 000045431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 Cl 1 N 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: -750.473686626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8678 1.1815 0.3966 5.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8173 -44.1239 -49.0446 -0.7759 0.6789 -1.1412

JOB |

Energies

Energy Value Units
SCF Done: -750.473673793 Eh
Zero-point correction 0.185038 Eh
Thermal correction to Energy 0.194641 Eh
Thermal correction to Enthalpy 0.195585 Eh
Thermal correction to Gibbs Free Energy 0.149518 Eh
Sum of electronic and zero-point Energies -750.288636 Eh
Sum of electronic and thermal Energies -750.279033 Eh
Sum of electronic and thermal Enthalpies -750.278089 Eh
Sum of electronic and thermal Free Energies -750.324156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8405 -1.4626 0.6003 7.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9230 -43.8866 -49.1709 -1.1930 -0.2269 0.7720

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