GENERAL INFO

Title: 000106408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Cl 1 N 3
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: -1169.06730974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4898 1.9092 0.4051 3.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0062 -92.8066 -112.1574 4.9148 -4.9026 -1.4694

JOB |

Energies

Energy Value Units
SCF Done: -1169.06725029 Eh
Zero-point correction 0.327307 Eh
Thermal correction to Energy 0.347318 Eh
Thermal correction to Enthalpy 0.348262 Eh
Thermal correction to Gibbs Free Energy 0.276442 Eh
Sum of electronic and zero-point Energies -1168.739943 Eh
Sum of electronic and thermal Energies -1168.719932 Eh
Sum of electronic and thermal Enthalpies -1168.718988 Eh
Sum of electronic and thermal Free Energies -1168.790808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6271 1.9206 1.7540 5.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5548 -93.4032 -111.4768 0.9742 -3.1189 2.9296

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