GENERAL INFO

Title: 000059858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -1171.59864740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5072 5.6572 -1.4429 6.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4695 -112.7527 -108.7589 14.2589 -1.4085 3.2350

JOB |

Energies

Energy Value Units
SCF Done: -1171.59865698 Eh
Zero-point correction 0.309109 Eh
Thermal correction to Energy 0.326995 Eh
Thermal correction to Enthalpy 0.327940 Eh
Thermal correction to Gibbs Free Energy 0.262669 Eh
Sum of electronic and zero-point Energies -1171.289548 Eh
Sum of electronic and thermal Energies -1171.271662 Eh
Sum of electronic and thermal Enthalpies -1171.270717 Eh
Sum of electronic and thermal Free Energies -1171.335988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3902 -5.8207 -1.0072 6.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9688 -114.0665 -108.1990 13.1116 -0.3891 -1.8998

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