GENERAL INFO

Title: 000022379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -1150.57345744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9760 1.0430 2.4819 2.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3326 -109.1091 -111.1047 -1.7741 5.1693 -0.5750

JOB |

Energies

Energy Value Units
SCF Done: -1150.57347300 Eh
Zero-point correction 0.297780 Eh
Thermal correction to Energy 0.316607 Eh
Thermal correction to Enthalpy 0.317551 Eh
Thermal correction to Gibbs Free Energy 0.247914 Eh
Sum of electronic and zero-point Energies -1150.275693 Eh
Sum of electronic and thermal Energies -1150.256866 Eh
Sum of electronic and thermal Enthalpies -1150.255922 Eh
Sum of electronic and thermal Free Energies -1150.325559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9319 -0.6218 2.6352 2.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4604 -108.5021 -111.7442 -3.5561 -4.5664 0.0894

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