GENERAL INFO

Title: 000058939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 1 N 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: -1074.23229735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9477 -4.3321 -1.2876 4.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9502 -93.2216 -104.7340 -7.7128 7.5219 -5.2731

JOB |

Energies

Energy Value Units
SCF Done: -1074.23229885 Eh
Zero-point correction 0.273200 Eh
Thermal correction to Energy 0.289417 Eh
Thermal correction to Enthalpy 0.290361 Eh
Thermal correction to Gibbs Free Energy 0.228594 Eh
Sum of electronic and zero-point Energies -1073.959099 Eh
Sum of electronic and thermal Energies -1073.942882 Eh
Sum of electronic and thermal Enthalpies -1073.941937 Eh
Sum of electronic and thermal Free Energies -1074.003705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5305 4.2900 -0.7585 4.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4569 -91.1201 -104.2085 -4.7001 -7.7938 6.7597

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