GENERAL INFO

Title: 000209589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 Cl 1 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1151.74968889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1423 1.3632 0.4032 2.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5309 -108.3101 -114.3309 -13.9756 -14.9803 0.6591

JOB |

Energies

Energy Value Units
SCF Done: -1151.74965429 Eh
Zero-point correction 0.320637 Eh
Thermal correction to Energy 0.338920 Eh
Thermal correction to Enthalpy 0.339864 Eh
Thermal correction to Gibbs Free Energy 0.273933 Eh
Sum of electronic and zero-point Energies -1151.429017 Eh
Sum of electronic and thermal Energies -1151.410735 Eh
Sum of electronic and thermal Enthalpies -1151.409790 Eh
Sum of electronic and thermal Free Energies -1151.475722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1627 1.2786 0.5471 2.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2479 -109.2636 -112.3178 19.9797 -3.0779 3.3009

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