GENERAL INFO

Title: 000031675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20029
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: -826.832710934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2757 -4.3299 -0.9510 5.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7731 -55.1362 -55.1535 -0.0850 -1.6706 -0.4058

JOB |

Energies

Energy Value Units
SCF Done: -826.832739898 Eh
Zero-point correction 0.211912 Eh
Thermal correction to Energy 0.223687 Eh
Thermal correction to Enthalpy 0.224631 Eh
Thermal correction to Gibbs Free Energy 0.173818 Eh
Sum of electronic and zero-point Energies -826.620828 Eh
Sum of electronic and thermal Energies -826.609053 Eh
Sum of electronic and thermal Enthalpies -826.608108 Eh
Sum of electronic and thermal Free Energies -826.658922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3368 4.3731 0.3583 6.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9089 -54.7092 -54.8314 -0.8212 1.9912 -0.1460

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